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bibliography.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief collects all references to literature in CP2K
10 !> as new algorithms / method are included from literature sources
11 !> we add a citation, to give credit to the authors
12 !> (often ourselves, but this need not to be the case), and as a form
13 !> of documentation.
14 !>
15 !> reference_manager.F provides an easy way to cite these references from the code
16 !> (e.g., whenever the relevant part of the code is executed)
17 !> and to add citations to the input
18 !> at the end of the run a bibliography is printed that can be used, e.g., in papers
19 !> \note
20 !> references need to be input using the ISI citation format, because it is
21 !> uniform, easy to parse, and can be exported for example from web of science.
22 !> (mark the reference, and click 'export to reference software', open the resulting file)
23 !> Furthermore, it can be easily converted to and from using the bibutils tools
24 !> a collection of easy to use conversion programs that can be found at
25 !> https://ctan.org/pkg/bibutils by Chris Putnam
26 !> \author Joost VandeVondele
27 ! **************************************************************************************************
28 MODULE bibliography
29 
30  USE reference_manager, ONLY: add_reference,&
31  cite_reference
32  USE string_utilities, ONLY: s2a
33 #include "../base/base_uses.f90"
34 
35  IMPLICIT NONE
36 
37  PRIVATE
38 
39  PUBLIC :: cite_reference ! for convenience
40  PUBLIC :: add_all_references ! f77_interface only
41 
42  ! all reference keys
43  INTEGER, PUBLIC, SAVE :: richters2018, vandevondele2005a, vandevondele2003, &
44  laino2005, laino2006, goedecker1996, hartwigsen1998, krack2005, &
45  lippert1997, lippert1999, krack2000, krack2002, iannuzzi2005, &
46  iannuzzi2006, iannuzzi2007, toukmaji1996, martyna1999, &
47  vandevondele2005b, perdew1981, avezac2005, porezag1995, &
48  seifert1996, elstner1998, zhechkov2005, henkelman1999, henkelman2014, &
49  frigo2005, nose1984a, nose1984b, brelaz1979, bussi2007, &
50  genovese2006, genovese2007, evans1983, minary2003, byrd1995, &
51  vandevondele2007, ortiz1994, becke1988, perdew1996, zhang1998, &
52  perdew2008, lee1988, heyd2006, vydrov2006, heyd2003, heyd2004, &
53  vosko1980, aguado2003, essmann1995, ewald1921, darden1993, &
54  siepmann1995, tersoff1988, tosi1964a, tosi1964b, yamada2000, &
55  dudarev1997, dudarev1998, dewar1977, dewar1985, rocha2006, &
56  stewart1989, thiel1992, repasky2002, stewart2007, weber2008, &
57  hunt2003, guidon2008, elber1987, jonsson1998, jonsson2000_1, &
58  jonsson2000_2, wales2004, stewart1982, e2002, laino2008, &
59  blochl1995, tao2003, vandevondele2006, vanvoorhis2015, hu2007, grimme2006, &
60  branduardi2007, schenter2008, beckeroussel1989, proynov2007, &
61  vandencic2006, becke1997, foiles1986, ricci2003, kolafa2004, &
62  kuhne2007, kunert2003, ceriotti2009, ceriotti2009b, guidon2009, &
63  barducbus2008, grimme2010, guidon2010, marques2012, jones2011, &
64  bernstein2009, bernstein2012, dick1958, mitchell1993, &
65  devynck2012, vandevondele2012, niklasson2003, shao2003, &
66  vandevondele2002, dion2004, romanperez2009, delben2012, &
67  sabatini2013, delben2013, kikuchi2009, putrino2000, &
68  putrino2002, sebastiani2001, weber2009, tran2013, golze2013, &
69  golze2015, golze2017a, golze2017b, tuckerman1992, zhao1994, &
70  tozer1996, goedecker2004, rengaraj2020, &
71  khaliullin2013, kruse2012, hutter2014, bengtsson1999, kantorovich2008, &
72  kantorovich2008a, wellendorff2012, niklasson2014, borstnik2014, &
73  rayson2009, grimme2011, fattebert2002, andreussi2012, &
74  khaliullin2007, khaliullin2008, merlot2014, lin2009, lin2013, &
75  quip_ref, batzner2022, delben2015, souza2002, umari2002, stengel2009, &
76  luber2014, berghold2011, delben2015b, campana2009, &
77  schiffmann2015, bruck2014, rappe1992, ceriotti2012, &
78  ceriotti2010, walewski2014, monkhorst1976, macdonald1978, &
79  gilbert2008, schonherr2014, ceriotti2014, banihashemian2016, &
80  kapil2016, heinzmann1976, ehrhardt1985, rybkin2016, west2006, &
81  bates2013, andermatt2016, zhu2016, schuett2016, lu2004, &
82  becke1988b, migliore2009, mavros2015, holmberg2017, marek2014, &
83  stoychev2016, futera2017, bailey2006, papior2017, lehtola2018, &
84  brieuc2016, barca2018, scheiber2018, huang2011, heaton_burgess2007, &
85  schuett2018, holmberg2018, togo2018, staub2019, grimme2013, grimme2016, &
86  grimme2017, kondov2007, clabaut2020, clabaut2021, &
87  ren2011, ren2013, cohen2000, rogers2002, filippetti2000, &
88  limpanuparb2011, martin2003, yin2017, goerigk2017, &
89  wilhelm2016a, wilhelm2016b, wilhelm2017, wilhelm2018, wilhelm2021, lass2018, &
90  cp2kqs2020, behler2007, behler2011, schran2020a, schran2020b, &
91  rycroft2009, thomas2015, brehm2018, brehm2020, shigeta2001, heinecke2016, &
92  brehm2021, bussy2021a, bussy2021b, ditler2021, ditler2022, mattiat2019, &
93  mattiat2022, belleflamme2023, knizia2013, musaelian2023, eriksen2020, &
94  bussy2023, wang2018, zeng2023, graml2024
95 
96 CONTAINS
97 
98 ! **************************************************************************************************
99 !> \brief adds references that can later be cited / printed using the key
100 !> \par History
101 !> 08.2007 created [Joost VandeVondele]
102 !> \note
103 !> - note that the ISI record is fixed format (line length limited and the
104 !> first 3 characters can indicate record type)
105 !> - please add DOI whenever available, this will result in a clickable
106 !> link in the input reference manual.
107 ! **************************************************************************************************
108  SUBROUTINE add_all_references()
109 
110  CALL add_reference(key=ceriotti2012, isi_record=s2a( &
111  "AU Ceriotti, M", &
112  " Manolopoulos, D", &
113  "TI Efficient First-Principles Calculation of the Quantum "// &
114  "Kinetic Energy and Momentum Distribution of Nuclei", &
115  "SO PHYSICAL REVIEW LETTERS", &
116  "PY 2012", &
117  "VL 109", &
118  "IS 10", &
119  "BP 100604", &
120  "ER"), &
121  doi="10.1103/PhysRevLett.109.100604")
122 
123  CALL add_reference(key=ceriotti2010, isi_record=s2a( &
124  "AU Ceriotti, M", &
125  " Parrinello, M", &
126  " Markland, T", &
127  " Manolopoulos, D", &
128  "TI Efficient stochastic thermostatting of path integral molecular dynamics", &
129  "SO JOURNAL OF CHEMICAL PHYSICS", &
130  "PY 2010", &
131  "VL 133", &
132  "IS 12", &
133  "BP 124104", &
134  "ER"), &
135  doi="10.1063/1.3489925")
136 
137  CALL add_reference(key=wellendorff2012, isi_record=s2a( &
138  "AU Wellendorff, J", &
139  " Lundgaard, K", &
140  " Mogelhoj, A", &
141  " Petzold, V", &
142  " Landis, D", &
143  " Norskov, J", &
144  " Bligaard, T", &
145  " Jacobsen, K", &
146  "TI Density functionals for surface science: Exchange-correlation "// &
147  "model development with Bayesian error estimation", &
148  "SO PHYSICAL REVIEW B", &
149  "PY 2012", &
150  "VL 85", &
151  "IS 23", &
152  "BP 235149", &
153  "ER"), &
154  doi="10.1103/PhysRevB.85.235149")
155 
156  CALL add_reference(key=brelaz1979, isi_record=s2a( &
157  "PT J", &
158  "AU Brelaz, D", &
159  "TI New methods to color the vertices of a graph", &
160  "SO COMMUNICATIONS OF THE ACM", &
161  "SN 0001-0782", &
162  "PY 1979", &
163  "VL 22", &
164  "IS 4", &
165  "BP 251", &
166  "EP 256", &
167  "UT WOS:A1979GR73200004", &
168  "ER"), &
169  doi="10.1145/359094.359101")
170 
171  CALL add_reference(key=bengtsson1999, isi_record=s2a( &
172  "AU BENGTSSON, L", &
173  "TI DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE", &
174  "SO PHYSICAL REVIEW B", &
175  "SN 0163-1829", &
176  "PY 1999", &
177  "VL 59", &
178  "IS 19", &
179  "BP 12301", &
180  "EP 12304", &
181  "ER"), &
182  doi="10.1103/PhysRevB.59.12301")
183 
184  CALL add_reference(key=foiles1986, isi_record=s2a( &
185  "AU FOILES, SM", &
186  " BASKES, MI", &
187  " DAW, MS", &
188  "TI EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD,", &
189  " PT, AND THEIR ALLOYS", &
190  "SO PHYSICAL REVIEW B", &
191  "SN 0163-1829", &
192  "PD JUN 15", &
193  "PY 1986", &
194  "VL 33", &
195  "IS 12", &
196  "PN Part 1", &
197  "BP 7983", &
198  "EP 7991", &
199  "UT ISI:A1986C899400011", &
200  "ER"), &
201  doi="10.1103/PhysRevB.33.7983")
202 
203  CALL add_reference(key=quip_ref, isi_record=s2a( &
204  "AU QUIP", &
205  "TI libAtoms/QUIP libraries from http://www.libatoms.org, please cite", &
206  " web site and references for appropriate potential invoked", &
207  "SO web site", &
208  "PY 2014", &
209  "ER"), &
210  doi="")
211 
212  CALL add_reference(key=batzner2022, isi_record=s2a( &
213  "PT J", &
214  "AU Batzner, S", &
215  " Musaelian, A", &
216  " Sun, L", &
217  " Geiger, M", &
218  " Mailoa, JP", &
219  " Kornbluth, M", &
220  " Molinari, N", &
221  " Smidt, TE", &
222  " Kozinsky, B", &
223  "TI E(3)-equivariant graph neural networks for data-efficient", &
224  " and accurate interatomic potentials", &
225  "SO Nature Communications", &
226  "PY 2022", &
227  "VL 13", &
228  "AR 2453", &
229  "ER"), &
230  doi="10.1038/s41467-022-29939-5")
231 
232  CALL add_reference(key=vandencic2006, isi_record=s2a( &
233  "AU Vanden-Eijnden, E", &
234  " Ciccotti, G", &
235  "AF Vanden-Eijnden, Eric", &
236  " Ciccotti, Giovanni", &
237  "TI Second-order integrators for Langevin equations with holonomic", &
238  " constraints", &
239  "SO CHEMICAL PHYSICS LETTERS", &
240  "SN 0009-2614", &
241  "PD SEP 29", &
242  "PY 2006", &
243  "VL 429", &
244  "IS 1-3", &
245  "BP 310", &
246  "EP 316", &
247  "UT ISI:000241018800060", &
248  "ER"), &
249  doi="10.1016/j.cplett.2006.07.086")
250 
251  CALL add_reference(key=hu2007, isi_record=s2a( &
252  "AU Hu, H", &
253  " Lu, ZY", &
254  " Elstner, M", &
255  " Hermans, J", &
256  " Yang, WT", &
257  "TI Simulating water with the self-consistent-charge density functional", &
258  " tight binding method: From molecular clusters to the liquid state", &
259  "SO JOURNAL OF PHYSICAL CHEMISTRY A", &
260  "CT 232nd National Meeting of the American-Chemical-Society", &
261  "CY SEP 10-14, 2006", &
262  "CL San Francisco, CA", &
263  "SN 1089-5639", &
264  "PD JUL 5", &
265  "PY 2007", &
266  "VL 111", &
267  "IS 26", &
268  "BP 5685", &
269  "EP 5691", &
270  "UT ISI:000247573600013", &
271  "ER"), &
272  doi="10.1021/jp070308d")
273 
274  CALL add_reference(key=zhao1994, isi_record=s2a( &
275  "AU ZHAO, QS", &
276  " MORRISON, RC", &
277  " PARR, RG", &
278  "TI From electron densities to Kohn-Sham kinetic energies, orbital energies,", &
279  " exchange-correlation potentials, and exchange-correlation energies", &
280  "SO PHYSICAL REVIEW A", &
281  "SN 1050-2947", &
282  "PD SEP 1", &
283  "PY 1994", &
284  "VL 50", &
285  "IS 3", &
286  "BP 2138", &
287  "EP 2142", &
288  "UT WOS:A1994PG80900023", &
289  "ER"), &
290  doi="10.1103/PhysRevA.50.2138")
291 
292  CALL add_reference(key=tozer1996, isi_record=s2a( &
293  "AU TOZER, DJ", &
294  " INGAMELLS, VE", &
295  " HANDY, NC", &
296  "TI EXCHANGE-CORRELATION POTENTIALS", &
297  "SO JOURNAL OF CHEMICAL PHYSICS", &
298  "SN 0021-9606", &
299  "PD NOV 22", &
300  "PY 1996", &
301  "VL 105", &
302  "IS 20", &
303  "BP 9200", &
304  "EP 9213", &
305  "UT WOS:A1996VV04900024", &
306  "ER"), &
307  doi="10.1063/1.472753")
308 
309  CALL add_reference(key=blochl1995, isi_record=s2a( &
310  "AU BLOCHL, PE", &
311  "TI ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF PLANE-WAVE-EXPANDED", &
312  " DENSITIES AND DERIVED ATOMIC POINT CHARGES", &
313  "SO JOURNAL OF CHEMICAL PHYSICS", &
314  "SN 0021-9606", &
315  "PD NOV 1", &
316  "PY 1995", &
317  "VL 103", &
318  "IS 17", &
319  "BP 7422", &
320  "EP 7428", &
321  "UT ISI:A1995TB63300019", &
322  "ER"), &
323  doi="10.1063/1.470314")
324 
325  CALL add_reference(key=laino2008, isi_record=s2a( &
326  "AU Laino, T", &
327  " Hutter, J", &
328  'TI Notes on "Ewald summation of electrostatic multipole interactions up to', &
329  ' quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)]', &
330  "SO JOURNAL OF CHEMICAL PHYSICS", &
331  "SN 0021-9606", &
332  "PD AUG 21", &
333  "PY 2008", &
334  "VL 129", &
335  "IS 7", &
336  "AR 074102", &
337  "UT ISI:000258643300004", &
338  "ER"), &
339  doi="10.1063/1.2970887")
340 
341  CALL add_reference(key=e2002, isi_record=s2a( &
342  "AU E, WN", &
343  " Ren, WQ", &
344  " Vanden-Eijnden, E", &
345  "TI String method for the study of rare events", &
346  "SO PHYSICAL REVIEW B", &
347  "SN 1098-0121", &
348  "PD AUG 1", &
349  "PY 2002", &
350  "VL 66", &
351  "IS 5", &
352  "AR 052301", &
353  "UT ISI:000177873000010", &
354  "ER"), &
355  doi="10.1103/PhysRevB.66.052301")
356 
357  CALL add_reference(key=wales2004, isi_record=s2a( &
358  "AU Trygubenko, SA", &
359  " Wales, DJ", &
360  "TI A doubly nudged elastic band method for finding transition states", &
361  "SO JOURNAL OF CHEMICAL PHYSICS", &
362  "SN 0021-9606", &
363  "PD FEB 1", &
364  "PY 2004", &
365  "VL 120", &
366  "IS 5", &
367  "BP 2082", &
368  "EP 2094", &
369  "DI 10.1063/1.1636455", &
370  "UT ISI:000188498400003", &
371  "ER"), &
372  doi="10.1063/1.1636455")
373 
374  CALL add_reference(key=jonsson2000_2, isi_record=s2a( &
375  "AU Henkelman, G", &
376  " Uberuaga, BP", &
377  " Jonsson, H", &
378  "TI A climbing image nudged elastic band method for finding saddle points", &
379  " and minimum energy paths", &
380  "SO JOURNAL OF CHEMICAL PHYSICS", &
381  "SN 0021-9606", &
382  "PD DEC 8", &
383  "PY 2000", &
384  "VL 113", &
385  "IS 22", &
386  "BP 9901", &
387  "EP 9904", &
388  "UT ISI:000165584900005", &
389  "ER"), &
390  doi="10.1063/1.1329672")
391 
392  CALL add_reference(key=jonsson2000_1, isi_record=s2a( &
393  "AU Henkelman, G", &
394  " Jonsson, H", &
395  "TI Improved tangent estimate in the nudged elastic band method for finding", &
396  " minimum energy paths and saddle points", &
397  "SO JOURNAL OF CHEMICAL PHYSICS", &
398  "SN 0021-9606", &
399  "PD DEC 8", &
400  "PY 2000", &
401  "VL 113", &
402  "IS 22", &
403  "BP 9978", &
404  "EP 9985", &
405  "UT ISI:000165584900014", &
406  "ER"), &
407  doi="10.1063/1.1323224")
408 
409  CALL add_reference(key=jonsson1998, isi_record=s2a( &
410  "AU JONSSON, H", &
411  " MILLS, G", &
412  " JACOBSEN, K W", &
413  "TI Nudged elastic band method for finding minimum energy paths ", &
414  " of transitions", &
415  "SO Classical and Quantum Dynamics in Condensed Phase Simulations", &
416  "PY 1998", &
417  "BP 385", &
418  "EP 404", &
419  "ER"), &
420  doi="")
421 
422  CALL add_reference(key=elber1987, isi_record=s2a( &
423  "AU ELBER, R", &
424  " KARPLUS, M", &
425  "TI A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES -", &
426  " APPLICATION TO MYOGLOBIN", &
427  "SO CHEMICAL PHYSICS LETTERS", &
428  "SN 0009-2614", &
429  "PD SEP 4", &
430  "PY 1987", &
431  "VL 139", &
432  "IS 5", &
433  "BP 375", &
434  "EP 380", &
435  "UT ISI:A1987K321300001", &
436  "ER"), &
437  doi="10.1016/0009-2614(87)80576-6")
438 
439  CALL add_reference(key=weber2008, isi_record=s2a( &
440  "AU Weber, V", &
441  " VandeVondele, J", &
442  " Hutter, J", &
443  " Niklasson, AMN", &
444  "AF Weber, Valery", &
445  " VandeVondele, Joost", &
446  " Hutter, Juerg", &
447  " Niklasson, Anders M. N.", &
448  "TI Direct energy functional minimization under orthogonality constraints", &
449  "SO JOURNAL OF CHEMICAL PHYSICS", &
450  "SN 0021-9606", &
451  "PD FEB 28", &
452  "PY 2008", &
453  "VL 128", &
454  "IS 8", &
455  "AR 084113", &
456  "DI ARTN 084113", &
457  "UT ISI:000254047200013", &
458  "ER"), &
459  doi="10.1063/1.2841077")
460 
461  CALL add_reference(key=stewart2007, isi_record=s2a( &
462  "AU Stewart, JJP", &
463  "AF Stewart, James J. P.", &
464  "TI Optimization of parameters for semiempirical methods V: Modification of", &
465  " NDDO approximations and application to 70 elements", &
466  "SO JOURNAL OF MOLECULAR MODELING", &
467  "SN 1610-2940", &
468  "PD DEC", &
469  "PY 2007", &
470  "VL 13", &
471  "IS 12", &
472  "BP 1173", &
473  "EP 1213", &
474  "UT ISI:000250308000001", &
475  "ER"), &
476  doi="10.1007/s00894-007-0233-4")
477 
478  CALL add_reference(key=repasky2002, isi_record=s2a( &
479  "AU Repasky, MP", &
480  " Chandrasekhar, J", &
481  " Jorgensen, WL", &
482  "TI PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
483  "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
484  "SN 0192-8651", &
485  "PD DEC", &
486  "PY 2002", &
487  "VL 23", &
488  "IS 16", &
489  "BP 1601", &
490  "EP 1622", &
491  "UT ISI:000179022700011", &
492  "ER"), &
493  doi="10.1002/jcc.10162")
494 
495  CALL add_reference(key=thiel1992, isi_record=s2a( &
496  "AU THIEL, W", &
497  " VOITYUK, AA", &
498  "TI EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS", &
499  " AND PRELIMINARY NUMERICAL RESULTS", &
500  "SO THEORETICA CHIMICA ACTA", &
501  "SN 0040-5744", &
502  "PD FEB", &
503  "PY 1992", &
504  "VL 81", &
505  "IS 6", &
506  "BP 391", &
507  "EP 404", &
508  "UT ISI:A1992HF04700004", &
509  "ER"), &
510  doi="10.1007/BF01134863")
511 
512  CALL add_reference(key=stewart1989, isi_record=s2a( &
513  "AU STEWART, JJP", &
514  "TI OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD", &
515  "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
516  "SN 0192-8651", &
517  "PD MAR", &
518  "PY 1989", &
519  "VL 10", &
520  "IS 2", &
521  "BP 209", &
522  "EP 220", &
523  "UT ISI:A1989T690100007", &
524  "ER"), &
525  doi="10.1002/jcc.540100208")
526 
527  CALL add_reference(key=rocha2006, isi_record=s2a( &
528  "AU Rocha, GB", &
529  " Freire, RO", &
530  " Simas, AM", &
531  " Stewart, JJP", &
532  "TI RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
533  "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
534  "SN 0192-8651", &
535  "PD JUL 30", &
536  "PY 2006", &
537  "VL 27", &
538  "IS 10", &
539  "BP 1101", &
540  "EP 1111", &
541  "UT ISI:000238158900007", &
542  "ER"), &
543  doi="10.1002/jcc.20425")
544 
545  CALL add_reference(key=dewar1985, isi_record=s2a( &
546  "AU DEWAR, MJS", &
547  " ZOEBISCH, EG", &
548  " HEALY, EF", &
549  " STEWART, JJP", &
550  "TI THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1", &
551  " - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL", &
552  "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
553  "SN 0002-7863", &
554  "PY 1985", &
555  "VL 107", &
556  "IS 13", &
557  "BP 3902", &
558  "EP 3909", &
559  "UT ISI:A1985ALC3500024", &
560  "ER"), &
561  doi="10.1021/ja00299a024")
562 
563  CALL add_reference(key=dewar1977, isi_record=s2a( &
564  "AU DEWAR, MJS", &
565  " THIEL, W", &
566  "TI GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND", &
567  " PARAMETERS", &
568  "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
569  "SN 0002-7863", &
570  "PY 1977", &
571  "VL 99", &
572  "IS 15", &
573  "BP 4899", &
574  "EP 4907", &
575  "UT ISI:A1977DN51700004", &
576  "ER"), &
577  doi="10.1021/ja00457a004")
578 
579  CALL add_reference(key=henkelman1999, isi_record=s2a( &
580  "PT J", &
581  "AU Henkelman, G", &
582  " Jonsson, H", &
583  "TI A dimer method for finding saddle points on high dimensional potential", &
584  " surfaces using only first derivatives", &
585  "SO JOURNAL OF CHEMICAL PHYSICS", &
586  "SN 0021-9606", &
587  "PD OCT 15", &
588  "PY 1999", &
589  "VL 111", &
590  "IS 15", &
591  "BP 7010", &
592  "EP 7022", &
593  "UT ISI:000083051600040", &
594  "ER"), &
595  doi="10.1063/1.480097")
596 
597  CALL add_reference(key=henkelman2014, isi_record=s2a( &
598  "PT J", &
599  "AU Xiao, P, Wu, Q, Henkelman, G", &
600  "TI Basin constrained k-dimer method for saddle point finding", &
601  "SO JOURNAL OF CHEMICAL PHYSICS", &
602  "SN 0021-9606", &
603  "PD OCT 15", &
604  "PY 2014", &
605  "VL 141", &
606  "IS 16", &
607  "AR 164111", &
608  "ER"), &
609  doi="10.1063/1.4898664")
610 
611  CALL add_reference(key=aguado2003, isi_record=s2a( &
612  "PT J", &
613  "AU Aguado, A", &
614  " Madden, PA", &
615  "TI Ewald summation of electrostatic multipole interactions up to the", &
616  " quadrupolar level", &
617  "SO JOURNAL OF CHEMICAL PHYSICS", &
618  "SN 0021-9606", &
619  "PD OCT 8", &
620  "PY 2003", &
621  "VL 119", &
622  "IS 14", &
623  "BP 7471", &
624  "EP 7483", &
625  "UT ISI:000185575700055", &
626  "ER"), &
627  doi="10.1063/1.1605941")
628 
629  CALL add_reference(key=yamada2000, isi_record=s2a( &
630  "PT J", &
631  "AU Yamada, K", &
632  " Kurosaki, K", &
633  " Uno, M", &
634  " Yamanaka, S", &
635  "TI Evaluation of thermal properties of uranium dioxide by molecular", &
636  " dynamics", &
637  "SO JOURNAL OF ALLOYS AND COMPOUNDS", &
638  "SN 0925-8388", &
639  "PD JUL 14", &
640  "PY 2000", &
641  "VL 307", &
642  "BP 10", &
643  "EP 16", &
644  "UT ISI:000088590900003", &
645  "ER"), &
646  doi="10.1016/S0925-8388(00)00806-9")
647 
648  CALL add_reference(key=tosi1964a, isi_record=s2a( &
649  "PT J", &
650  "AU FUMI, FG", &
651  " TOSI, MP", &
652  "TI IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I.", &
653  " HUGGINS-MAYER + PAULING FORMS", &
654  "SO JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", &
655  "SN 0022-3697", &
656  "PY 1964", &
657  "VL 25", &
658  "IS 1", &
659  "BP 31", &
660  "EP 43", &
661  "UT ISI:A19646597B00004", &
662  "ER"), &
663  doi="10.1016/0022-3697(64)90159-3")
664 
665  CALL add_reference(key=tosi1964b, isi_record=s2a( &
666  "PT J", &
667  "AU TOSI, MP", &
668  " FUMI, FG", &
669  "TI IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2.", &
670  " GENERALIZED", &
671  "SO JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", &
672  "SN 0022-3697", &
673  "PY 1964", &
674  "VL 25", &
675  "IS 1", &
676  "BP 45", &
677  "EP 52", &
678  "UT ISI:A19646597B00017", &
679  "ER"), &
680  doi="10.1016/0022-3697(64)90160-X")
681 
682  CALL add_reference(key=tersoff1988, isi_record=s2a( &
683  "PT J", &
684  "AU TERSOFF, J", &
685  "TI EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC", &
686  " PROPERTIES", &
687  "SO PHYSICAL REVIEW B", &
688  "SN 0163-1829", &
689  "PD NOV 15", &
690  "PY 1988", &
691  "VL 38", &
692  "IS 14", &
693  "BP 9902", &
694  "EP 9905", &
695  "UT ISI:A1988Q924400066", &
696  "ER"), &
697  doi="10.1103/PhysRevB.38.9902")
698 
699  CALL add_reference(key=siepmann1995, isi_record=s2a( &
700  "PT J", &
701  "AU SIEPMANN, JI", &
702  " SPRIK, M ", &
703  "TI INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON", &
704  " WATER/ELECTRODE SYSTEMS", &
705  "SO JOURNAL OF CHEMICAL PHYSICS", &
706  "SN 0021-9606", &
707  "PD JAN 1", &
708  "PY 1995", &
709  "VL 102", &
710  "IS 1", &
711  "BP 511", &
712  "EP 524", &
713  "UT ISI:A1995PZ71400055", &
714  "ER"), &
715  doi="10.1063/1.469429")
716 
717  CALL add_reference(key=bussi2007, isi_record=s2a( &
718  "PT J", &
719  "AU Bussi, G", &
720  " Donadio, D", &
721  " Parrinello, M", &
722  "AF Bussi, Giovanni", &
723  " Donadio, Davide", &
724  " Parrinello, Michele", &
725  "TI Canonical sampling through velocity rescaling", &
726  "SO JOURNAL OF CHEMICAL PHYSICS", &
727  "SN 0021-9606", &
728  "PD JAN 7", &
729  "PY 2007", &
730  "VL 126", &
731  "IS 1", &
732  "AR 014101", &
733  "DI ARTN 014101", &
734  "UT ISI:000243380000005", &
735  "ER"), &
736  doi="10.1063/1.2408420")
737 
738  CALL add_reference(key=nose1984a, isi_record=s2a( &
739  "PT J", &
740  "AU NOSE, S", &
741  "TI A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS", &
742  " METHODS", &
743  "SO JOURNAL OF CHEMICAL PHYSICS", &
744  "SN 0021-9606", &
745  "PY 1984", &
746  "VL 81", &
747  "IS 1", &
748  "BP 511", &
749  "EP 519", &
750  "UT ISI:A1984TA66100062", &
751  "ER"), &
752  doi="10.1063/1.447334")
753 
754  CALL add_reference(key=nose1984b, isi_record=s2a( &
755  "PT J", &
756  "AU NOSE, S", &
757  "TI A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE", &
758  "SO MOLECULAR PHYSICS", &
759  "LA English", &
760  "DT Article", &
761  "NR 17", &
762  "TC 1593", &
763  "PU TAYLOR & FRANCIS LTD", &
764  "PI LONDON", &
765  "PA ONE GUNDPOWDER SQUARE, LONDON, ENGLAND EC4A 3DE", &
766  "SN 0026-8976", &
767  "J9 MOL PHYS", &
768  "JI Mol. Phys.", &
769  "PY 1984", &
770  "VL 52", &
771  "IS 2", &
772  "BP 255", &
773  "EP 268", &
774  "PG 14", &
775  "SC Physics, Atomic, Molecular & Chemical", &
776  "GA SV647", &
777  "UT ISI:A1984SV64700001", &
778  "ER"), &
779  doi="10.1080/00268978400101201")
780 
781  CALL add_reference(key=vandevondele2005a, isi_record=s2a( &
782  "PT J", &
783  "AU VandeVondele, J", &
784  " Krack, M", &
785  " Mohamed, F", &
786  " Parrinello, M", &
787  " Chassaing, T", &
788  " Hutter, J", &
789  "TI QUICKSTEP: Fast and accurate density functional calculations using a", &
790  " mixed Gaussian and plane waves approach", &
791  "SO COMPUTER PHYSICS COMMUNICATIONS", &
792  "SN 0010-4655", &
793  "PD APR 15", &
794  "PY 2005", &
795  "VL 167", &
796  "IS 2", &
797  "BP 103", &
798  "EP 128", &
799  "UT ISI:000228421500005", &
800  "ER"), &
801  doi="10.1016/j.cpc.2004.12.014")
802 
803  CALL add_reference(key=vandevondele2003, isi_record=s2a( &
804  "PT J", &
805  "AU VandeVondele, J", &
806  " Hutter, J", &
807  "TI An efficient orbital transformation method for electronic structure", &
808  " calculations", &
809  "SO JOURNAL OF CHEMICAL PHYSICS", &
810  "SN 0021-9606", &
811  "PD MAR 8", &
812  "PY 2003", &
813  "VL 118", &
814  "IS 10", &
815  "BP 4365", &
816  "EP 4369", &
817  "UT ISI:000181065800006", &
818  "ER"), &
819  doi="10.1063/1.1543154")
820 
821  CALL add_reference(key=laino2005, isi_record=s2a( &
822  "PT J", &
823  "AU Laino, T", &
824  " Mohamed, F", &
825  " Laio, A", &
826  " Parrinello, M", &
827  "TI An efficient real space multigrid QM/MM electrostatic coupling", &
828  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
829  "SN 1549-9618", &
830  "PD NOV-DEC", &
831  "PY 2005", &
832  "VL 1", &
833  "IS 6", &
834  "BP 1176", &
835  "EP 1184", &
836  "UT ISI:000233260300012", &
837  "ER"), &
838  doi="10.1021/ct050123f")
839 
840  CALL add_reference(key=laino2006, isi_record=s2a( &
841  "PT J", &
842  "AU Laino, T", &
843  " Mohamed, F", &
844  " Laio, A", &
845  " Parrinello, M", &
846  "AF Laino, Teodoro", &
847  " Mohamed, Fawzi", &
848  " Laio, Alessandro", &
849  " Parrinello, Michele", &
850  "TI An efficient linear-scaling electrostatic coupling for treating", &
851  " periodic boundary conditions in QM/MM simulations", &
852  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
853  "SN 1549-9618", &
854  "PD SEP 12", &
855  "PY 2006", &
856  "VL 2", &
857  "IS 5", &
858  "BP 1370", &
859  "EP 1378", &
860  "UT ISI:000240437000015", &
861  "ER"), &
862  doi="10.1021/ct6001169")
863 
864  CALL add_reference(key=goedecker1996, isi_record=s2a( &
865  "PT J", &
866  "AU Goedecker, S", &
867  " Teter, M", &
868  " Hutter, J", &
869  "TI Separable dual-space Gaussian pseudopotentials", &
870  "SO PHYSICAL REVIEW B", &
871  "SN 1098-0121", &
872  "PD JUL 15", &
873  "PY 1996", &
874  "VL 54", &
875  "IS 3", &
876  "BP 1703", &
877  "EP 1710", &
878  "UT ISI:A1996UZ86100053", &
879  "ER"), &
880  doi="10.1103/PhysRevB.54.1703")
881 
882  CALL add_reference(key=hartwigsen1998, isi_record=s2a( &
883  "PT J", &
884  "AU Hartwigsen, C", &
885  " Goedecker, S", &
886  " Hutter, J", &
887  "TI Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
888  "SO PHYSICAL REVIEW B", &
889  "SN 0163-1829", &
890  "PD AUG 15", &
891  "PY 1998", &
892  "VL 58", &
893  "IS 7", &
894  "BP 3641", &
895  "EP 3662", &
896  "UT ISI:000075616800043", &
897  "ER"), &
898  doi="10.1103/PhysRevB.58.3641")
899 
900  CALL add_reference(key=krack2005, isi_record=s2a( &
901  "PT J", &
902  "AU Krack, M", &
903  "TI Pseudopotentials for H to Kr optimized for gradient-corrected", &
904  " exchange-correlation functionals", &
905  "SO THEORETICAL CHEMISTRY ACCOUNTS", &
906  "SN 1432-881X", &
907  "PD SEP", &
908  "PY 2005", &
909  "VL 114", &
910  "IS 1-3", &
911  "BP 145", &
912  "EP 152", &
913  "UT ISI:000232053800020", &
914  "ER"), &
915  doi="10.1007/s00214-005-0655-y")
916 
917  CALL add_reference(key=lippert1997, isi_record=s2a( &
918  "PT J", &
919  "AU Lippert, G", &
920  " Hutter, J", &
921  " Parrinello, M", &
922  "TI A hybrid Gaussian and plane wave density functional scheme", &
923  "SO MOLECULAR PHYSICS", &
924  "SN 0026-8976", &
925  "PD OCT 20", &
926  "PY 1997", &
927  "VL 92", &
928  "IS 3", &
929  "BP 477", &
930  "EP 487", &
931  "UT ISI:A1997YC60700017", &
932  "ER"), &
933  doi="10.1080/002689797170220")
934 
935  CALL add_reference(key=lippert1999, isi_record=s2a( &
936  "PT J", &
937  "AU Lippert, G", &
938  " Hutter, J", &
939  " Parrinello, M", &
940  "TI The Gaussian and augmented-plane-wave density functional method for ab", &
941  " initio molecular dynamics simulations", &
942  "SO THEORETICAL CHEMISTRY ACCOUNTS", &
943  "SN 1432-881X", &
944  "PD DEC", &
945  "PY 1999", &
946  "VL 103", &
947  "IS 2", &
948  "BP 124", &
949  "EP 140", &
950  "UT ISI:000084308100005", &
951  "ER"), &
952  doi="10.1007/s002140050523")
953 
954  CALL add_reference(key=krack2002, isi_record=s2a( &
955  "PT J", &
956  "AU Krack, M", &
957  " Gambirasio, A", &
958  " Parrinello, M", &
959  "TI Ab initio x-ray scattering of liquid water", &
960  "SO JOURNAL OF CHEMICAL PHYSICS", &
961  "SN 0021-9606", &
962  "PD NOV 22", &
963  "PY 2002", &
964  "VL 117", &
965  "IS 20", &
966  "BP 9409", &
967  "EP 9412", &
968  "UT ISI:000179042300036", &
969  "ER"), &
970  doi="10.1063/1.1517040")
971 
972  CALL add_reference(key=krack2000, isi_record=s2a( &
973  "PT J", &
974  "AU Krack, M", &
975  " Parrinello, M", &
976  "TI All-electron ab-initio molecular dynamics", &
977  "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
978  "SN 1463-9076", &
979  "PY 2000", &
980  "VL 2", &
981  "IS 10", &
982  "BP 2105", &
983  "EP 2112", &
984  "UT ISI:000086928000007", &
985  "ER"), &
986  doi="10.1039/b001167n")
987 
988  CALL add_reference(key=iannuzzi2007, isi_record=s2a( &
989  "PT J", &
990  "AU Iannuzzi, M", &
991  " Hutter, J", &
992  "AF Iannuzzi, Marcella", &
993  " Hutter, Juerg", &
994  "TI Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
995  "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
996  "SN 1463-9076", &
997  "PY 2007", &
998  "VL 9", &
999  "IS 13", &
1000  "BP 1599", &
1001  "EP 1610", &
1002  "UT ISI:000245633400008", &
1003  "ER"), &
1004  doi="10.1039/b615522g")
1005 
1006  CALL add_reference(key=iannuzzi2006, isi_record=s2a( &
1007  "PT J", &
1008  "AU Iannuzzi, M", &
1009  " Kirchner, B", &
1010  " Hutter, J", &
1011  "TI Density functional embedding for molecular systems", &
1012  "SO CHEMICAL PHYSICS LETTERS", &
1013  "SN 0009-2614", &
1014  "PD APR 3", &
1015  "PY 2006", &
1016  "VL 421", &
1017  "IS 1-3", &
1018  "BP 16", &
1019  "EP 20", &
1020  "UT ISI:000236662600004", &
1021  "ER"), &
1022  doi="10.1016/j.cplett.2005.08.155")
1023 
1024  CALL add_reference(key=iannuzzi2005, isi_record=s2a( &
1025  "PT J", &
1026  "AU Iannuzzi, M", &
1027  " Chassaing, T", &
1028  " Wallman, T", &
1029  " Hutter, J", &
1030  "TI Ground and excited state density functional calculations with the", &
1031  " Gaussian and augmented-plane-wave method", &
1032  "SO CHIMIA", &
1033  "SN 0009-4293", &
1034  "PY 2005", &
1035  "VL 59", &
1036  "IS 7-8", &
1037  "BP 499", &
1038  "EP 503", &
1039  "UT ISI:000231615300005", &
1040  "ER"), &
1041  doi="10.2533/000942905777676164")
1042 
1043  CALL add_reference(key=toukmaji1996, isi_record=s2a( &
1044  "PT J", &
1045  "AU Toukmaji, AY", &
1046  " Board, JA", &
1047  "TI Ewald summation techniques in perspective: A survey", &
1048  "SO COMPUTER PHYSICS COMMUNICATIONS", &
1049  "SN 0010-4655", &
1050  "PD JUN", &
1051  "PY 1996", &
1052  "VL 95", &
1053  "IS 2-3", &
1054  "BP 73", &
1055  "EP 92", &
1056  "UT ISI:A1996UQ97300001", &
1057  "ER"), &
1058  doi="10.1016/0010-4655(96)00016-1")
1059 
1060  CALL add_reference(key=martyna1999, isi_record=s2a( &
1061  "PT J", &
1062  "AU Martyna, GJ", &
1063  " Tuckerman, ME", &
1064  "TI A reciprocal space based method for treating long range interactions in", &
1065  " ab initio and force-field-based calculations in clusters", &
1066  "SO JOURNAL OF CHEMICAL PHYSICS", &
1067  "SN 0021-9606", &
1068  "PD FEB 8", &
1069  "PY 1999", &
1070  "VL 110", &
1071  "IS 6", &
1072  "BP 2810", &
1073  "EP 2821", &
1074  "UT ISI:000078379800010", &
1075  "ER"), &
1076  doi="10.1063/1.477923")
1077 
1078  CALL add_reference(key=vandevondele2005b, isi_record=s2a( &
1079  "PT J", &
1080  "AU VandeVondele, J", &
1081  " Sprik, M", &
1082  "TI A molecular dynamics study of the hydroxyl radical in solution applying", &
1083  " self-interaction-corrected density functional methods", &
1084  "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
1085  "SN 1463-9076", &
1086  "PY 2005", &
1087  "VL 7", &
1088  "IS 7", &
1089  "BP 1363", &
1090  "EP 1367", &
1091  "UT ISI:000227707200005", &
1092  "ER"), &
1093  doi="10.1039/b501603g")
1094 
1095  CALL add_reference(key=perdew1981, isi_record=s2a( &
1096  "PT J", &
1097  "AU PERDEW, JP", &
1098  " ZUNGER, A", &
1099  "TI SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR", &
1100  " MANY-ELECTRON SYSTEMS", &
1101  "SO PHYSICAL REVIEW B", &
1102  "SN 0163-1829", &
1103  "PY 1981", &
1104  "VL 23", &
1105  "IS 10", &
1106  "BP 5048", &
1107  "EP 5079", &
1108  "UT ISI:A1981LR24700023", &
1109  "ER"), &
1110  doi="10.1103/PhysRevB.23.5048")
1111 
1112  CALL add_reference(key=avezac2005, isi_record=s2a( &
1113  "PT J", &
1114  'AU d''Avezac, M', &
1115  " Calandra, M", &
1116  " Mauri, F", &
1117  "TI Density functional theory description of hole-trapping in SiO2: A", &
1118  " self-interaction-corrected approach", &
1119  "SO PHYSICAL REVIEW B", &
1120  "SN 1098-0121", &
1121  "PD MAY", &
1122  "PY 2005", &
1123  "VL 71", &
1124  "IS 20", &
1125  "AR 205210", &
1126  "DI ARTN 205210", &
1127  "UT ISI:000230244300043", &
1128  "ER"), &
1129  doi="10.1103/PhysRevB.71.205210")
1130 
1131  CALL add_reference(key=zhechkov2005, isi_record=s2a( &
1132  "PT J", &
1133  "AU Zhechkov, L", &
1134  " Heine, T", &
1135  " Patchkovskii, S", &
1136  " Seifert, G", &
1137  " Duarte, HA", &
1138  "TI An efficient a Posteriori treatment for dispersion interaction in", &
1139  " density-functional-based tight binding", &
1140  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
1141  "SN 1549-9618", &
1142  "PD SEP-OCT", &
1143  "PY 2005", &
1144  "VL 1", &
1145  "IS 5", &
1146  "BP 841", &
1147  "EP 847", &
1148  "UT ISI:000231871500009", &
1149  "ER"), &
1150  doi="10.1021/ct050065y")
1151 
1152  CALL add_reference(key=elstner1998, isi_record=s2a( &
1153  "PT J", &
1154  "AU Elstner, M", &
1155  " Porezag, D", &
1156  " Jungnickel, G", &
1157  " Elsner, J", &
1158  " Haugk, M", &
1159  " Frauenheim, T", &
1160  " Suhai, S", &
1161  " Seifert, G", &
1162  "TI Self-consistent-charge density-functional tight-binding method for", &
1163  " simulations of complex materials properties", &
1164  "SO PHYSICAL REVIEW B", &
1165  "SN 1098-0121", &
1166  "PD SEP 15", &
1167  "PY 1998", &
1168  "VL 58", &
1169  "IS 11", &
1170  "BP 7260", &
1171  "EP 7268", &
1172  "UT ISI:000076058800081", &
1173  "ER"), &
1174  doi="10.1103/PhysRevB.58.7260")
1175 
1176  CALL add_reference(key=seifert1996, isi_record=s2a( &
1177  "PT J", &
1178  "AU Seifert, G", &
1179  " Porezag, D", &
1180  " Frauenheim, T", &
1181  "TI Calculations of molecules, clusters, and solids with a simplified", &
1182  " LCAO-DFT-LDA scheme", &
1183  "SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", &
1184  "SN 0020-7608", &
1185  "PD APR 15", &
1186  "PY 1996", &
1187  "VL 58", &
1188  "IS 2", &
1189  "BP 185", &
1190  "EP 192", &
1191  "UT ISI:A1996UB73600008", &
1192  "ER"), &
1193  doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
1194 
1195  CALL add_reference(key=porezag1995, isi_record=s2a( &
1196  "PT J", &
1197  "AU POREZAG, D", &
1198  " FRAUENHEIM, T", &
1199  " KOHLER, T", &
1200  " SEIFERT, G", &
1201  " KASCHNER, R", &
1202  "TI CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF", &
1203  " DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON", &
1204  "SO PHYSICAL REVIEW B", &
1205  "SN 0163-1829", &
1206  "PD MAY 15", &
1207  "PY 1995", &
1208  "VL 51", &
1209  "IS 19", &
1210  "BP 12947", &
1211  "EP 12957", &
1212  "UT ISI:A1995QZ16500002", &
1213  "ER"), &
1214  doi="10.1103/PhysRevB.51.12947")
1215 
1216  CALL add_reference(key=frigo2005, isi_record=s2a( &
1217  "PT J", &
1218  "AU Frigo, M", &
1219  " Johnson, SG", &
1220  "TI The design and implementation of FFTW3", &
1221  "SO PROCEEDINGS OF THE IEEE", &
1222  "SN 0018-9219", &
1223  "PD FEB", &
1224  "PY 2005", &
1225  "VL 93", &
1226  "IS 2", &
1227  "BP 216", &
1228  "EP 231", &
1229  "UT ISI:000226542300002", &
1230  "ER"), &
1231  doi="10.1109/JPROC.2004.840301")
1232 
1233  CALL add_reference(key=genovese2006, isi_record=s2a( &
1234  "PT J", &
1235  "AU Genovese, L", &
1236  " Deutsch, T", &
1237  " Neelov, A", &
1238  " Goedecker, S", &
1239  " Beylkin, G", &
1240  "AF Genovese, Luigi", &
1241  " Deutsch, Thierry", &
1242  " Neelov, Alexey", &
1243  " Goedecker, Stefan", &
1244  " Beylkin, Gregory", &
1245  "TI Efficient solution of Poisson's equation with free boundary conditions", &
1246  "SO JOURNAL OF CHEMICAL PHYSICS", &
1247  "SN 0021-9606", &
1248  "PD AUG 21", &
1249  "PY 2006", &
1250  "VL 125", &
1251  "IS 7", &
1252  "AR 074105", &
1253  "DI ARTN 074105", &
1254  "UT ISI:000239914800005", &
1255  "ER"), &
1256  doi="10.1063/1.2335442")
1257 
1258  CALL add_reference(key=genovese2007, isi_record=s2a( &
1259  "PT J", &
1260  "AU Genovese, L", &
1261  " Deutsch, T", &
1262  " Goedecker, S", &
1263  "AF Genovese, Luigi", &
1264  " Deutsch, Thierry", &
1265  " Goedecker, Stefan", &
1266  "TI Efficient and accurate three-dimensional Poisson solver for surface", &
1267  " problems", &
1268  "SO JOURNAL OF CHEMICAL PHYSICS", &
1269  "SN 0021-9606", &
1270  "PD AUG 7", &
1271  "PY 2007", &
1272  "VL 127", &
1273  "IS 5", &
1274  "AR 054704", &
1275  "DI ARTN 054704", &
1276  "UT ISI:000248594200029", &
1277  "ER"), &
1278  doi="10.1063/1.2754685")
1279 
1280  CALL add_reference(key=minary2003, isi_record=s2a( &
1281  "PT J", &
1282  "AU Minary, P", &
1283  " Martyna, GJ", &
1284  " Tuckerman, ME", &
1285  "TI Algorithms and novel applications based on the isokinetic ensemble. I.", &
1286  " Biophysical and path integral molecular dynamics", &
1287  "SO JOURNAL OF CHEMICAL PHYSICS", &
1288  "SN 0021-9606", &
1289  "PD FEB 8", &
1290  "PY 2003", &
1291  "VL 118", &
1292  "IS 6", &
1293  "BP 2510", &
1294  "EP 2526", &
1295  "UT ISI:000180564800009", &
1296  "ER"), &
1297  doi="10.1063/1.1534582")
1298 
1299  CALL add_reference(key=evans1983, isi_record=s2a( &
1300  "PT J", &
1301  "AU EVANS, DJ", &
1302  " HOOVER, WG", &
1303  " FAILOR, BH", &
1304  " MORAN, B", &
1305  " LADD, AJC", &
1306  "TI NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST", &
1307  " CONSTRAINT", &
1308  "SO PHYSICAL REVIEW A", &
1309  "SN 1050-2947", &
1310  "PY 1983", &
1311  "VL 28", &
1312  "IS 2", &
1313  "BP 1016", &
1314  "EP 1021", &
1315  "UT ISI:A1983RB52800057", &
1316  "ER"), &
1317  doi="10.1103/PhysRevA.28.1016")
1318 
1319  CALL add_reference(key=byrd1995, isi_record=s2a( &
1320  "PT J", &
1321  "TI A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION", &
1322  "AU BYRD, RH", &
1323  " LU, PH", &
1324  " NOCEDAL, J", &
1325  " ZHU, CY", &
1326  "SO SIAM JOURNAL ON SCIENTIFIC COMPUTING", &
1327  "VL 16", &
1328  "IS 5", &
1329  "BP 1190", &
1330  "EP 1208", &
1331  "PY 1995", &
1332  "TC 214", &
1333  "UT WOS:A1995RR54100011", &
1334  "ER"), &
1335  doi="10.1137/0916069")
1336 
1337  CALL add_reference(key=vandevondele2007, isi_record=s2a( &
1338  "PT J", &
1339  "AU VandeVondele, J", &
1340  " Hutter, J", &
1341  "AF VandeVondele, Joost", &
1342  " Hutter, Juerg", &
1343  "TI Gaussian basis sets for accurate calculations on molecular systems in", &
1344  " gas and condensed phases", &
1345  "SO JOURNAL OF CHEMICAL PHYSICS", &
1346  "SN 0021-9606", &
1347  "PD SEP 21", &
1348  "PY 2007", &
1349  "VL 127", &
1350  "IS 11", &
1351  "AR 114105", &
1352  "DI ARTN 114105", &
1353  "UT ISI:000249667400011", &
1354  "ER"), &
1355  doi="10.1063/1.2770708")
1356 
1357  CALL add_reference(key=ortiz1994, isi_record=s2a( &
1358  "PT J", &
1359  "AU ORTIZ, G", &
1360  " BALLONE, P", &
1361  "TI CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, AND", &
1362  " MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS", &
1363  "SO PHYSICAL REVIEW B", &
1364  "SN 0163-1829", &
1365  "PD JUL 15", &
1366  "PY 1994", &
1367  "VL 50", &
1368  "IS 3", &
1369  "BP 1391", &
1370  "EP 1405", &
1371  "UT ISI:A1994NZ15300007", &
1372  "ER"), &
1373  doi="10.1103/PhysRevB.50.1391")
1374 
1375  CALL add_reference(key=becke1988, isi_record=s2a( &
1376  "PT J", &
1377  "AU BECKE, AD", &
1378  "TI DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT", &
1379  " ASYMPTOTIC-BEHAVIOR", &
1380  "SO PHYSICAL REVIEW A", &
1381  "SN 1050-2947", &
1382  "PD SEP 15", &
1383  "PY 1988", &
1384  "VL 38", &
1385  "IS 6", &
1386  "BP 3098", &
1387  "EP 3100", &
1388  "UT ISI:A1988Q146900044", &
1389  "ER"), &
1390  doi="10.1103/PhysRevA.38.3098")
1391 
1392  CALL add_reference(key=perdew1996, isi_record=s2a( &
1393  "PT J", &
1394  "AU Perdew, JP", &
1395  " Burke, K", &
1396  " Ernzerhof, M", &
1397  "TI Generalized gradient approximation made simple", &
1398  "SO PHYSICAL REVIEW LETTERS", &
1399  "SN 0031-9007", &
1400  "PD OCT 28", &
1401  "PY 1996", &
1402  "VL 77", &
1403  "IS 18", &
1404  "BP 3865", &
1405  "EP 3868", &
1406  "UT ISI:A1996VP22500044", &
1407  "ER"), &
1408  doi="10.1103/PhysRevLett.77.3865")
1409 
1410  CALL add_reference(key=zhang1998, isi_record=s2a( &
1411  "PT J", &
1412  "AU Zhang, YK", &
1413  " Yang, WT", &
1414  "TI Comment on Generalized gradient approximation made simple", &
1415  "SO PHYSICAL REVIEW LETTERS", &
1416  "SN 0031-9007", &
1417  "PD JAN 26", &
1418  "PY 1998", &
1419  "VL 80", &
1420  "IS 4", &
1421  "BP 890", &
1422  "EP 890", &
1423  "UT ISI:000071717100066", &
1424  "ER"), &
1425  doi="10.1103/PhysRevLett.80.890")
1426 
1427  CALL add_reference(key=perdew2008, isi_record=s2a( &
1428  "PT J", &
1429  "AU Perdew, JP", &
1430  " Ruzsinszky, A", &
1431  " Csonka, GI", &
1432  " Vydrov, OA", &
1433  " Scuseria, GE", &
1434  " Constantin, LA", &
1435  " Zhou, X", &
1436  " Burke, K", &
1437  "TI Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
1438  "SO PHYSICAL REVIEW LETTERS", &
1439  "SN ", &
1440  "PD APR 04", &
1441  "PY 2008", &
1442  "VL 100", &
1443  "IS 13", &
1444  "BP 136406", &
1445  "EP 136409", &
1446  "UT ", &
1447  "ER"), &
1448  doi="10.1103/PhysRevLett.100.136406")
1449 
1450  CALL add_reference(key=lee1988, isi_record=s2a( &
1451  "PT J", &
1452  "AU LEE, CT", &
1453  " YANG, WT", &
1454  " PARR, RG", &
1455  "TI DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A", &
1456  " FUNCTIONAL OF THE ELECTRON-DENSITY", &
1457  "SO PHYSICAL REVIEW B", &
1458  "SN 0163-1829", &
1459  "PD JAN 15", &
1460  "PY 1988", &
1461  "VL 37", &
1462  "IS 2", &
1463  "BP 785", &
1464  "EP 789", &
1465  "UT ISI:A1988L976200011", &
1466  "ER"), &
1467  doi="10.1103/PhysRevB.37.785")
1468 
1469  CALL add_reference(key=heyd2004, isi_record=s2a( &
1470  "PT J", &
1471  "AU Heyd, J", &
1472  " Scuseria, GE", &
1473  "TI Assessment and validation of a screened Coulomb hybrid density", &
1474  " functional", &
1475  "SO JOURNAL OF CHEMICAL PHYSICS", &
1476  "SN 0021-9606", &
1477  "PD APR 22", &
1478  "PY 2004", &
1479  "VL 120", &
1480  "IS 16", &
1481  "BP 7274", &
1482  "EP 7280", &
1483  "UT ISI:000220676000005", &
1484  "ER"), &
1485  doi="10.1063/1.1668634")
1486 
1487  CALL add_reference(key=heyd2003, isi_record=s2a( &
1488  "PT J", &
1489  "AU Heyd, J", &
1490  " Scuseria, GE", &
1491  " Ernzerhof, M", &
1492  "TI Hybrid functionals based on a screened Coulomb potential", &
1493  "SO JOURNAL OF CHEMICAL PHYSICS", &
1494  "SN 0021-9606", &
1495  "PD MAY 8", &
1496  "PY 2003", &
1497  "VL 118", &
1498  "IS 18", &
1499  "BP 8207", &
1500  "EP 8215", &
1501  "UT ISI:000182454100010", &
1502  "ER"), &
1503  doi="10.1063/1.1564060")
1504 
1505  CALL add_reference(key=heyd2006, isi_record=s2a( &
1506  "PT J", &
1507  "AU Heyd, J", &
1508  " Scuseria, GE", &
1509  " Ernzerhof, M", &
1510  "TI Hybrid functionals based on a screened Coulomb potential (vol 118, pg", &
1511  " 8207, 2003)", &
1512  "SO JOURNAL OF CHEMICAL PHYSICS", &
1513  "SN 0021-9606", &
1514  "PD JUN 7", &
1515  "PY 2006", &
1516  "VL 124", &
1517  "IS 21", &
1518  "AR 219906", &
1519  "DI ARTN 219906", &
1520  "UT ISI:000238758700058", &
1521  "ER"), &
1522  doi="10.1063/1.2204597")
1523 
1524  CALL add_reference(key=vydrov2006, isi_record=s2a( &
1525  "PT J", &
1526  "AU Vydrov, OA", &
1527  " Heyd, J", &
1528  " Krukau, AV", &
1529  " Scuseria, GE", &
1530  "AF Vydrov, Oleg A.", &
1531  " Heyd, Jochen", &
1532  " Krukau, Aliaksandr V.", &
1533  " Scuseria, Gustavo E.", &
1534  "TI Importance of short-range versus long-range Hartree-Fock exchange for", &
1535  " the performance of hybrid density functionals", &
1536  "SO JOURNAL OF CHEMICAL PHYSICS", &
1537  "SN 0021-9606", &
1538  "PD AUG 21", &
1539  "PY 2006", &
1540  "VL 125", &
1541  "IS 7", &
1542  "AR 074106", &
1543  "DI ARTN 074106", &
1544  "UT ISI:000239914800006", &
1545  "ER"), &
1546  doi="10.1063/1.2244560")
1547 
1548  CALL add_reference(key=vosko1980, isi_record=s2a( &
1549  "PT J", &
1550  "AU VOSKO, SH", &
1551  " WILK, L", &
1552  " NUSAIR, M", &
1553  "TI ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL", &
1554  " SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS", &
1555  "SO CANADIAN JOURNAL OF PHYSICS", &
1556  "SN 0008-4204", &
1557  "PY 1980", &
1558  "VL 58", &
1559  "IS 8", &
1560  "BP 1200", &
1561  "EP 1211", &
1562  "UT ISI:A1980KE76300015", &
1563  "ER"), &
1564  doi="10.1139/p80-159")
1565 
1566  CALL add_reference(key=essmann1995, isi_record=s2a( &
1567  "PT J", &
1568  "AU ESSMANN, U", &
1569  " PERERA, L", &
1570  " BERKOWITZ, ML", &
1571  " DARDEN, T", &
1572  " LEE, H", &
1573  " PEDERSEN, LG", &
1574  "TI A SMOOTH PARTICLE MESH EWALD METHOD", &
1575  "SO JOURNAL OF CHEMICAL PHYSICS", &
1576  "SN 0021-9606", &
1577  "PD NOV 15", &
1578  "PY 1995", &
1579  "VL 103", &
1580  "IS 19", &
1581  "BP 8577", &
1582  "EP 8593", &
1583  "UT ISI:A1995TE36400026", &
1584  "ER"), &
1585  doi="10.1063/1.470117")
1586 
1587  CALL add_reference(key=ewald1921, isi_record=s2a( &
1588  "PT J", &
1589  "AU Ewald, PP", &
1590  "TI Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
1591  "SO ANNALEN DER PHYSIK", &
1592  "SN 0003-3804", &
1593  "PD FEB", &
1594  "PY 1921", &
1595  "VL 369", &
1596  "IS 3", &
1597  "BP 253", &
1598  "EP 287", &
1599  "UT ISI:000201909400003", &
1600  "ER"), &
1601  doi="10.1002/andp.19213690304")
1602 
1603  CALL add_reference(key=darden1993, isi_record=s2a( &
1604  "PT J", &
1605  "AU DARDEN, T", &
1606  " YORK, D", &
1607  " PEDERSEN, L", &
1608  "TI PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS", &
1609  "SO JOURNAL OF CHEMICAL PHYSICS", &
1610  "SN 0021-9606", &
1611  "PD JUN 15", &
1612  "PY 1993", &
1613  "VL 98", &
1614  "IS 12", &
1615  "BP 10089", &
1616  "EP 10092", &
1617  "UT ISI:A1993LG10100091", &
1618  "ER"), &
1619  doi="10.1063/1.464397")
1620 
1621  CALL add_reference(key=dudarev1997, isi_record=s2a( &
1622  "PT J", &
1623  "AU Dudarev, SL", &
1624  " Manh, DN", &
1625  " Sutton, AP", &
1626  "TI Effect of Mott-Hubbard correlations on the electronic", &
1627  " structure and structural stability of uranium dioxide", &
1628  "SO PHILOSOPHICAL MAGAZINE B", &
1629  "SN 0141-8637", &
1630  "PD MAY", &
1631  "PY 1997", &
1632  "VL 75", &
1633  "IS 5", &
1634  "BP 613", &
1635  "EP 628", &
1636  "UT ISI:A1997WX94300001", &
1637  "ER"), &
1638  doi="10.1080/13642819708202343")
1639 
1640  CALL add_reference(key=dudarev1998, isi_record=s2a( &
1641  "PT J", &
1642  "AU Dudarev, SL", &
1643  " Botton, GA", &
1644  " Savrasov, SY", &
1645  " Humphreys, CJ", &
1646  " Sutton, AP", &
1647  "TI Electron-energy-loss spectra and the structural stability of", &
1648  " nickel oxide: An LSDA+U study", &
1649  "SO PHYSICAL REVIEW B", &
1650  "SN 0163-1829", &
1651  "PD JAN 15", &
1652  "PY 1998", &
1653  "VL 57", &
1654  "IS 3", &
1655  "BP 1505", &
1656  "EP 1509", &
1657  "UT ISI:000071716800040", &
1658  "ER"), &
1659  doi="10.1103/PhysRevB.57.1505")
1660 
1661  CALL add_reference(key=hunt2003, isi_record=s2a( &
1662  "PT J", &
1663  "AU Hunt, P", &
1664  " Sprik, M", &
1665  " Vuilleumier, R", &
1666  "TI Thermal versus electronic broadening in the density of states of liquid", &
1667  " water", &
1668  "SO CHEMICAL PHYSICS LETTERS", &
1669  "SN 0009-2614", &
1670  "PD JUL 17", &
1671  "PY 2003", &
1672  "VL 376", &
1673  "IS 1-2", &
1674  "BP 68", &
1675  "EP 74", &
1676  "UT ISI:000184315600011", &
1677  "ER"), &
1678  doi="10.1016/S0009-2614(03)00954-0")
1679 
1680  CALL add_reference(key=guidon2008, isi_record=s2a( &
1681  "PT J", &
1682  "AU Guidon, M", &
1683  " Schiffmann, F", &
1684  " Hutter, J", &
1685  " VandeVondele, J", &
1686  "AF Guidon, Manuel", &
1687  " Schiffmann, Florian", &
1688  " Hutter, Juerg", &
1689  " VandeVondele, Joost", &
1690  "TI Ab initio molecular dynamics using hybrid density functionals", &
1691  "SO JOURNAL OF CHEMICAL PHYSICS", &
1692  "SN 0021-9606", &
1693  "PD JUN 7", &
1694  "PY 2008", &
1695  "VL 128", &
1696  "IS 21", &
1697  "AR 214104", &
1698  "DI ARTN 214104", &
1699  "UT ISI:000256527500005", &
1700  "ER"), &
1701  doi="10.1063/1.2931945")
1702 
1703  CALL add_reference(key=stewart1982, isi_record=s2a( &
1704  "PT J", &
1705  "AU Stewart, JJP", &
1706  " Csaszar, P", &
1707  " Pulay, P", &
1708  "TI Fast semi-empirical calculations", &
1709  "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
1710  "SN 0192-8651", &
1711  "PY 1982", &
1712  "VL 3", &
1713  "IS 2", &
1714  "BP 227", &
1715  "EP 228", &
1716  "UT ISI:A1982NN22800013", &
1717  "ER"), &
1718  doi="10.1002/jcc.540030214")
1719 
1720  CALL add_reference(key=tao2003, isi_record=s2a( &
1721  "PT J", &
1722  "AU Tao, JM", &
1723  " Perdew, JP", &
1724  " Staroverov, VN", &
1725  " Scuseria, GE", &
1726  "TI Climbing the density functional ladder: Nonempirical meta-generalized", &
1727  " gradient approximation designed for molecules and solids", &
1728  "SO PHYSICAL REVIEW LETTERS", &
1729  "PD OCT 3", &
1730  "PY 2003", &
1731  "VL 91", &
1732  "IS 14", &
1733  "AR 146401", &
1734  "DI 10.1103/PhysRevLett.91.146401", &
1735  "UT ISI:000185719500032", &
1736  "ER"), &
1737  doi="10.1103/PhysRevLett.91.146401")
1738 
1739  CALL add_reference(key=vandevondele2006, isi_record=s2a( &
1740  "PT C", &
1741  "AU VandeVondele, J", &
1742  " Iannuzzi, M", &
1743  " Hutter, J", &
1744  "ED Ferrario, M; Ciccotti, G; Binder, K", &
1745  "TI Large scale condensed matter calculations using the gaussian and", &
1746  " augmented plane waves method", &
1747  "SO Computer Simulations in Condensed Matter Systems: From Materials to", &
1748  " Chemical Biology, Vol 1", &
1749  "SE LECTURE NOTES IN PHYSICS", &
1750  "LA English", &
1751  "DT Proceedings Paper", &
1752  "CT Conference on Computer Simulations in Condensed Matter Systems", &
1753  "CY JUL, 2005", &
1754  "CL Erice, ITALY", &
1755  "SP Ctr Sci Culture", &
1756  "HO Ettore Majorana Fdn", &
1757  "NR 35", &
1758  "TC 2", &
1759  "PU SPRINGER", &
1760  "PI NEW YORK", &
1761  "PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES", &
1762  "SN 0075-8450", &
1763  "BN 978-3-540-35270-9", &
1764  "J9 LECT NOTES PHYS", &
1765  "PY 2006", &
1766  "VL 703", &
1767  "BP 287", &
1768  "EP 314", &
1769  "DI 10.1007/3-540-35273-2_8", &
1770  "PG 28", &
1771  "SC Physics, Multidisciplinary", &
1772  "GA BFQ13", &
1773  "UT ISI:000243725000009", &
1774  "ER"), &
1775  doi="10.1007/3-540-35273-2_8")
1776 
1777  CALL add_reference(key=grimme2006, isi_record=s2a( &
1778  "PT J", &
1779  "AU Grimme, S", &
1780  "AF Grimme, Stefan", &
1781  "TI Semiempirical GGA-type density functional constructed with a long-range", &
1782  " dispersion correction", &
1783  "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
1784  "SN 0192-8651", &
1785  "PD NOV 30", &
1786  "PY 2006", &
1787  "VL 27", &
1788  "IS 15", &
1789  "BP 1787", &
1790  "EP 1799", &
1791  "DI 10.1002/jcc.20495", &
1792  "UT ISI:000241477200003", &
1793  "ER"), &
1794  doi="10.1002/jcc.20495")
1795 
1796  CALL add_reference(key=grimme2010, isi_record=s2a( &
1797  "PT J", &
1798  "AU Grimme, S", &
1799  " Antony, J", &
1800  " Ehrlich, S", &
1801  " Krieg, H", &
1802  "AF Grimme, Stefan", &
1803  " Antony, Jens", &
1804  " Ehrlich, Stephan", &
1805  " Krieg, Helge", &
1806  "TI A consistent and accurate ab initio parametrization of density", &
1807  " functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
1808  "SO JOURNAL OF CHEMICAL PHYSICS", &
1809  "SN 0021-9606", &
1810  "PD APR 21", &
1811  "PY 2010", &
1812  "VL 132", &
1813  "IS 15", &
1814  "AR 154104", &
1815  "DI 10.1063/1.3382344", &
1816  "UT ISI:000276971500005", &
1817  "ER"), &
1818  doi="10.1063/1.3382344")
1819 
1820  CALL add_reference(key=grimme2011, isi_record=s2a( &
1821  "PT J", &
1822  "AU Grimme, S", &
1823  " Ehrlich, S", &
1824  " Goerigk, L", &
1825  "AF Grimme, Stefan", &
1826  " Ehrlich, Stephan", &
1827  " Goerigk, Lars", &
1828  "TI Effect of the damping function in dispersion corrected density functional theory", &
1829  "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
1830  "PY 2011", &
1831  "VL 32", &
1832  "BP 1456", &
1833  "DI 10.1002/jcc.21759", &
1834  "ER"), &
1835  doi="10.1002/jcc.21759")
1836 
1837  CALL add_reference(key=grimme2013, isi_record=s2a( &
1838  "PT J", &
1839  "AU Grimme, S", &
1840  "AF Grimme, Stefan", &
1841  "TI A simplified Tamm-Dancoff density functional approach for", &
1842  " the electronic excitation spectra of very large molecules", &
1843  "SO The Journal of Chemical Physics", &
1844  "PY 2013", &
1845  "VL 138", &
1846  "AR 244104", &
1847  "DI 10.1063/1.4811331", &
1848  "ER"), &
1849  doi="10.1063/1.4811331")
1850 
1851  CALL add_reference(key=grimme2016, isi_record=s2a( &
1852  "PT J", &
1853  "AU Grimme, S", &
1854  " Bannwarth, C", &
1855  "AF Grimme, Stefan", &
1856  " Bannwarth, Christoph", &
1857  "TI Ultra-fast computation of electronic spectra for large systems", &
1858  " by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
1859  "SO The Journal of Chemical Physics", &
1860  "PY 2016", &
1861  "VL 145", &
1862  "AR 054103", &
1863  "DI 10.1063/1.4959605", &
1864  "ER"), &
1865  doi="10.1063/1.4959605")
1866 
1867  CALL add_reference(key=grimme2017, isi_record=s2a( &
1868  "PT J", &
1869  "AU Grimme, S", &
1870  " Bannwarth, C", &
1871  " Shushkov, P", &
1872  "AF Grimme, Stefan", &
1873  " Bannwarth, Christoph", &
1874  " Shushkov, Philip", &
1875  "TI A Robust and Accurate Tight-Binding Quantum Chemical Method for", &
1876  " Structures, Vibrational Frequencies, and Noncovalent Interactions of", &
1877  " Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86) ", &
1878  "SO Journal of Chemical Theory and Computation", &
1879  "PY 2017", &
1880  "VL 13", &
1881  "BP 1989", &
1882  "DI 10.1021/acs.jctc.7b00118", &
1883  "ER"), &
1884  doi="10.1021/acs.jctc.7b00118")
1885 
1886  CALL add_reference(key=branduardi2007, isi_record=s2a( &
1887  "PT J", &
1888  "AU Branduardi, D", &
1889  " Gervasio, FL", &
1890  " Parrinello, M", &
1891  "AF Branduardi, Davide", &
1892  " Gervasio, Francesco Luigi", &
1893  " Parrinello, Michele", &
1894  "TI From A to B in free energy space", &
1895  "SO JOURNAL OF CHEMICAL PHYSICS", &
1896  "SN 0021-9606", &
1897  "PD FEB 7", &
1898  "PY 2007", &
1899  "VL 126", &
1900  "IS 5", &
1901  "AR 054103", &
1902  "DI 10.1063/1.2432340", &
1903  "UT ISI:000244044600009", &
1904  "ER"), &
1905  doi="10.1063/1.2432340")
1906 
1907  CALL add_reference(key=schenter2008, isi_record=s2a( &
1908  "PT J", &
1909  "AU Chang, DT", &
1910  " Schenter, GK", &
1911  " Garrett, BC ", &
1912  "TI Self-consistent polarization neglect of diatomic differential overlap: "// &
1913  "Applications to water clusters", &
1914  "SO JOURNAL OF CHEMICAL PHYSICS", &
1915  "SN 0021-9606", &
1916  "PD APR 28", &
1917  "PY 2008", &
1918  "VL 128", &
1919  "IS 16", &
1920  "AR 164111", &
1921  "DI 10.1063/1.2905230", &
1922  "ER"), &
1923  doi="10.1063/1.2905230")
1924 
1925  CALL add_reference(key=proynov2007, isi_record=s2a( &
1926  "AU Proynov, E", &
1927  " Gan, Z", &
1928  " Kong, J", &
1929  "AF Proynov, Emil", &
1930  " Gan, Zhenting", &
1931  " Kong, Jing", &
1932  "TI Analytical representation of the Becke-Roussel exchange functional", &
1933  "SO CHEMICAL PHYSICS LETTERS", &
1934  "SN 0009-2614", &
1935  "PD MAR 31", &
1936  "PY 2008", &
1937  "VL 455", &
1938  "IS 1-3", &
1939  "BP 103", &
1940  "EP 109", &
1941  "DI 10.1016/j.cplett.2008.02.039", &
1942  "UT ISI:000254425400020", &
1943  "ER"), &
1944  doi="10.1016/j.cplett.2008.02.039")
1945 
1946  CALL add_reference(key=beckeroussel1989, isi_record=s2a( &
1947  "AU BECKE, AD", &
1948  " ROUSSEL, MR", &
1949  "TI EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL", &
1950  "SO PHYSICAL REVIEW A", &
1951  "DT Article", &
1952  "RP BECKE, AD, QUEENS UNIV,DEPT CHEM,KINGSTON K7L 3N6,ONTARIO,CANADA.", &
1953  "NR 17", &
1954  "TC 114", &
1955  "PU AMERICAN PHYSICAL SOC", &
1956  "PI COLLEGE PK", &
1957  "PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA", &
1958  "SN 1050-2947", &
1959  "J9 PHYS REV A", &
1960  "JI Phys. Rev. A", &
1961  "PD APR 15", &
1962  "PY 1989", &
1963  "VL 39", &
1964  "IS 8", &
1965  "BP 3761", &
1966  "EP 3767", &
1967  "PG 7", &
1968  "SC Optics; Physics, Atomic, Molecular & Chemical", &
1969  "GA U3175", &
1970  "UT ISI:A1989U317500001", &
1971  "ER"), &
1972  doi="10.1103/PhysRevA.39.3761")
1973 
1974  CALL add_reference(key=becke1997, isi_record=s2a( &
1975  "AU Becke, AD", &
1976  "PY 1997", &
1977  "SO JOURNAL OF CHEMICAL PHYSICS", &
1978  "SN 0021-9606", &
1979  "TI Density-functional thermochemistry .", &
1980  " 5. Systematic optimization of exchange-correlation functionals", &
1981  "VL 107", &
1982  "IS 20", &
1983  "SP 8554", &
1984  "EP 8560"), &
1985  doi="10.1063/1.475007")
1986 
1987  CALL add_reference(key=ricci2003, isi_record=s2a( &
1988  "AU Ricci, A", &
1989  " Ciccotti, G", &
1990  "TI Algorithms for Brownian dynamics", &
1991  "SO MOLECULAR PHYSICS", &
1992  "SN 0026-8976", &
1993  "J9 MOL PHYS", &
1994  "JI Mol. Phys.", &
1995  "PD JUN 20", &
1996  "PY 2003", &
1997  "VL 101", &
1998  "IS 12", &
1999  "BP 1927", &
2000  "EP 1931", &
2001  "UT ISI:000184158800014", &
2002  "ER"), &
2003  doi="10.1080/0026897031000108113")
2004 
2005  CALL add_reference(key=kolafa2004, isi_record=s2a( &
2006  "AU Kolafa, J", &
2007  "TI Time-reversible always stable predictor-corrector method for ", &
2008  " molecular dynamics of polarizable molecules", &
2009  "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
2010  "SN 0192-8651", &
2011  "J9 J COMPUT CHEM", &
2012  "JI J. Comput. Chem.", &
2013  "PD FEB", &
2014  "PY 2004", &
2015  "VL 25", &
2016  "IS 3", &
2017  "BP 335", &
2018  "EP 342", &
2019  "UT ISI:000188245900004", &
2020  "ER"), &
2021  doi="10.1002/jcc.10385")
2022 
2023  CALL add_reference(key=kuhne2007, isi_record=s2a( &
2024  "AU Kuhne, TD", &
2025  " Krack, M", &
2026  " Mohamed, FR", &
2027  " Parrinello, M", &
2028  "TI Efficient and accurate Car-Parrinello-like approach to ", &
2029  " Born-Oppenheimer molecular dynamics", &
2030  "SO PHYSICAL REVIEW LETTERS", &
2031  "SN 0031-9007", &
2032  "J9 PHYS REV LETT", &
2033  "JI Phys. Rev. Lett.", &
2034  "PD FEB 9", &
2035  "PY 2007", &
2036  "VL 98", &
2037  "IS 6", &
2038  "AR 066401", &
2039  "PG 4", &
2040  "UT ISI:000244117400046", &
2041  "ER"), &
2042  doi="10.1103/PhysRevLett.98.066401")
2043 
2044  CALL add_reference(key=rengaraj2020, isi_record=s2a( &
2045  "AU Rengaraj, V", &
2046  " Lass, M", &
2047  " Plessl, C", &
2048  " Kuhne, TD", &
2049  "TI Accurate Sampling with Noisy Forces from Approximate Computing", &
2050  "SO COMPUTATION", &
2051  "SN 2079-3197", &
2052  "J9 COMPUTATION", &
2053  "JI Computation", &
2054  "PD APR", &
2055  "PY 2020", &
2056  "VL 8", &
2057  "IS 2", &
2058  "AR 39", &
2059  "PG 11", &
2060  "UT ISI:000244117400046", &
2061  "ER"), &
2062  doi="10.3390/computation8020039")
2063 
2064  CALL add_reference(key=kunert2003, isi_record=s2a( &
2065  "AU Kunert, T", &
2066  " Schmidt, R", &
2067  "TI Non-adiabatic quantum molecular dynamics: General formalism and case", &
2068  " study H-2(+) in strong laser fields", &
2069  "SO EUROPEAN PHYSICAL JOURNAL D", &
2070  "SN 1434-6060", &
2071  "J9 EUR PHYS J D", &
2072  "JI Eur. Phys. J. D", &
2073  "PD JUL", &
2074  "PY 2003", &
2075  "VL 25", &
2076  "IS 1", &
2077  "PG 10", &
2078  "UT ISI:000184771500002", &
2079  "ER"), &
2080  doi="10.1140/epjd/e2003-00086-8")
2081 
2082  CALL add_reference(key=ceriotti2009, isi_record=s2a( &
2083  "AU Ceriotti, M", &
2084  " Bussi, G", &
2085  " Parrinello, M", &
2086  "TI Langevin equation with colored noise for constant-temperature ", &
2087  " molecular dynamics simulations", &
2088  "SO PHYSICAL REVIEW LETTERS", &
2089  "SN 0031-9007", &
2090  "J9 PHYS REV LETT", &
2091  "JI Phys. Rev. Lett.", &
2092  "PD JAN 16", &
2093  "PY 2009", &
2094  "VL 102", &
2095  "IS 2", &
2096  "AR 020601", &
2097  "PG 4", &
2098  "UT ISI:000244117400046", &
2099  "ER"), &
2100  doi="10.1103/PhysRevLett.102.020601")
2101 
2102  CALL add_reference(key=ceriotti2009b, isi_record=s2a( &
2103  "AU Ceriotti, M", &
2104  " Bussi, G", &
2105  " Parrinello, M", &
2106  "AF Ceriotti, Michele", &
2107  " Bussi, Giovanni", &
2108  " Parrinello, Michele", &
2109  "TI Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
2110  "SO PHYSICAL REVIEW LETTERS", &
2111  "LA English", &
2112  "J9 PHYS REV LETT", &
2113  "JI Phys. Rev. Lett.", &
2114  "PD JUL 17", &
2115  "PY 2009", &
2116  "VL 103", &
2117  "IS 3", &
2118  "AR 030603", &
2119  "PG 4", &
2120  "ER"), &
2121  doi="10.1103/PhysRevLett.103.030603")
2122 
2123  CALL add_reference(key=guidon2009, isi_record=s2a( &
2124  "AU Guidon, M", &
2125  " Hutter, J", &
2126  " VandeVondele, J", &
2127  "AF Guidon, Manuel", &
2128  " Hutter, Juerg", &
2129  " VandeVondele, Joost", &
2130  "TI Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using", &
2131  " Gaussian Basis Sets", &
2132  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2133  "SN 1549-9618", &
2134  "PD NOV", &
2135  "PY 2009", &
2136  "VL 5", &
2137  "IS 11", &
2138  "BP 3010", &
2139  "EP 3021", &
2140  "DI 10.1021/ct900494g", &
2141  "UT ISI:000271522500011", &
2142  "ER"), &
2143  doi="10.1021/ct900494g")
2144 
2145  CALL add_reference(key=barducbus2008, isi_record=s2a( &
2146  "AU Barducci, A", &
2147  " Bussi, G", &
2148  " Parrinello, M", &
2149  "TI Well-Tempered Metadynamics: A Smoothly Converging and Tunable ", &
2150  " Free-Energy Method", &
2151  "SO PHYSICAL REVIEW LETTERS", &
2152  "SN 0031-9007", &
2153  "J9 PHYS REV LETT", &
2154  "JI Phys. Rev. Lett.", &
2155  "PD JAN 18", &
2156  "PY 2008", &
2157  "VL 100", &
2158  "IS 2", &
2159  "AR 020603", &
2160  "PG 4", &
2161  "UT ISI:000252471200008", &
2162  "ER"), &
2163  doi="10.1103/PhysRevLett.100.020603")
2164 
2165  CALL add_reference(key=guidon2010, isi_record=s2a( &
2166  "AU Guidon, M", &
2167  " Hutter, J", &
2168  " VandeVondele, J", &
2169  "AF Guidon, Manuel", &
2170  " Hutter, Jurg", &
2171  " VandeVondele, Joost", &
2172  "TI Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
2173  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2174  "LA English", &
2175  "DT Article", &
2176  "NR 65", &
2177  "TC 0", &
2178  "PU AMER CHEMICAL SOC", &
2179  "PI WASHINGTON", &
2180  "PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA", &
2181  "SN 1549-9618", &
2182  "J9 J CHEM THEORY COMPUT", &
2183  "JI J. Chem. Theory Comput.", &
2184  "PD AUG", &
2185  "PY 2010", &
2186  "VL 6", &
2187  "IS 8", &
2188  "BP 2348", &
2189  "EP 2364", &
2190  "DI 10.1021/ct1002225", &
2191  "PG 17", &
2192  "SC Chemistry, Physical; Physics, Atomic, Molecular & Chemical", &
2193  "GA 635NE", &
2194  "UT ISI:000280661600009", &
2195  "ER"), &
2196  doi="10.1021/ct1002225")
2197 
2198  CALL add_reference(key=marques2012, isi_record=s2a( &
2199  "AU Marques, MAL", &
2200  " Oliveira, MJT", &
2201  " Burnus, T", &
2202  "AF Marques, Miguel A. L.", &
2203  " Oliveira, Micael J. T.", &
2204  " Burnus, Tobias", &
2205  "TI LIBXC: A library of exchange and correlation functionals for density", &
2206  " functional theory", &
2207  "SO COMPUTER PHYSICS COMMUNICATIONS", &
2208  "SN 0010-4655", &
2209  "PD OCT", &
2210  "PY 2012", &
2211  "VL 183", &
2212  "IS 10", &
2213  "BP 2272", &
2214  "EP 2281", &
2215  "DI 10.1016/j.cpc.2012.05.007", &
2216  "UT WOS:000306771900024", &
2217  "ER"), &
2218  doi="10.1016/j.cpc.2012.05.007")
2219 
2220  CALL add_reference(key=lehtola2018, isi_record=s2a( &
2221  "AU Lehtola, S", &
2222  " Steigemann, C", &
2223  " Oliveira, MJT", &
2224  " Marques, MAL", &
2225  "AF Lehtola, Susi", &
2226  " Steigemann, Conrad", &
2227  " Oliveira, Micael J. T.", &
2228  " Marques, Miguel A. L.", &
2229  "TI Recent developments in libxc - A comprehensive library of functionals", &
2230  " for density functional theory", &
2231  "SO SoftwareX", &
2232  "SN 2352-7110", &
2233  "PD JAN", &
2234  "PY 2018", &
2235  "VL 7", &
2236  "BP 1", &
2237  "EP 5", &
2238  "DI 10.1016/j.softx.2017.11.002", &
2239  "ER"), &
2240  doi="10.1016/j.softx.2017.11.002")
2241 
2242  CALL add_reference(key=jones2011, isi_record=s2a( &
2243  "AU Jones, Andrew", &
2244  " Leimkuhler, Ben", &
2245  "TI Adaptive stochastic methods for sampling driven molecular systems", &
2246  "SO JOURNAL OF CHEMICAL PHYSICS", &
2247  "VL 135", &
2248  "IS 8", &
2249  "AR 084125", &
2250  "DI 10.1063/1.3626941", &
2251  "PD AUG 28", &
2252  "PY 2011", &
2253  "TC 0", &
2254  "SN 0021-9606", &
2255  "UT WOS:000294484700031", &
2256  "ER"), &
2257  doi="10.1063/1.3626941")
2258 
2259  CALL add_reference(key=bernstein2012, isi_record=s2a( &
2260  "AU Bernstein, Noam", &
2261  " Varnai, Csilla", &
2262  " Solt, Ivan", &
2263  " Winfield, Steven A", &
2264  " Payne, Mike C", &
2265  " Simon, Istvan", &
2266  " Fuxreiter, Monika", &
2267  " Csanyi, Gabor", &
2268  "TI QM/MM simulation of liquid water with an adaptive quantum region", &
2269  "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
2270  "VL 14", &
2271  "IS 2", &
2272  "BP 646", &
2273  "EP 656", &
2274  "DI 10.1039/c1cp22600b", &
2275  "PY 2012", &
2276  "TC 0", &
2277  "ZB 0", &
2278  "Z8 0", &
2279  "Z9 0", &
2280  "SN 1463-9076", &
2281  "UT WOS:000298552800027", &
2282  "ER"), &
2283  doi="10.1039/c1cp22600b")
2284 
2285  CALL add_reference(key=bernstein2009, isi_record=s2a( &
2286  "AU Bernstein, N", &
2287  " Kermode, J R", &
2288  " Csanyi, G", &
2289  "TI Hybrid atomistic simulation methods for materials systems", &
2290  "SO REPORTS ON PROGRESS IN PHYSICS", &
2291  "VL 72", &
2292  "IS 2", &
2293  "AR 026501", &
2294  "DI 10.1088/0034-4885/72/2/026501", &
2295  "PD FEB 1", &
2296  "PY 2009", &
2297  "TC 25", &
2298  "ZB 0", &
2299  "Z8 0", &
2300  "Z9 25", &
2301  "SN 0034-4885", &
2302  "UT WOS:000262785900001", &
2303  "ER"), &
2304  doi="10.1088/0034-4885/72/2/026501")
2305 
2306  CALL add_reference(key=dick1958, isi_record=s2a( &
2307  "PT J", &
2308  "AU Dick, BG", &
2309  " Overhauser, AW", &
2310  "TI Theory of the Dielectric Constants of Alkali Halide Crystals", &
2311  "SO Phys. Rev.", &
2312  "VL 112", &
2313  "IS 1", &
2314  "SP 90", &
2315  "EP 103", &
2316  "PD OCT 1", &
2317  "PY 1958", &
2318  "UR http://link.aps.org/doi/10.1103/PhysRev.112.90", &
2319  "ER"), &
2320  doi="10.1103/PhysRev.112.90")
2321 
2322  CALL add_reference(key=mitchell1993, isi_record=s2a( &
2323  "PT J", &
2324  "AU Mitchell, PJ", &
2325  " Fincham D", &
2326  "TI Shell model simulations by adiabatic dynamics", &
2327  "SO J. Phys.: Condens. Matter", &
2328  "VL 5", &
2329  "IS 8", &
2330  "SP 1031", &
2331  "EP 1038", &
2332  "PD FEB 22", &
2333  "PY 1993", &
2334  "UR http://stacks.iop.org/0953-8984/5/i=8/a=006", &
2335  "ER"), &
2336  doi="10.1088/0953-8984/5/8/006")
2337 
2338  CALL add_reference(key=devynck2012, isi_record=s2a( &
2339  "PT J", &
2340  "AU Devynck, F", &
2341  " Iannuzzi, M", &
2342  " Krack, M", &
2343  "AF Devynck, Fabien", &
2344  " Iannuzzi, Marcella", &
2345  " Krack, Matthias", &
2346  "TI Frenkel pair recombinations in UO2: Importance of explicit description of", &
2347  " polarizability in core-shell molecular dynamics simulations", &
2348  "SO Phys. Rev. B", &
2349  "VL 85", &
2350  "IS 18", &
2351  "SP 184103", &
2352  "EP", &
2353  "PD MAY 15", &
2354  "PY 2012", &
2355  "UR http://link.aps.org/doi/10.1103/PhysRevB.85.184103", &
2356  "ER"), &
2357  doi="10.1103/PhysRevB.85.184103")
2358 
2359  CALL add_reference(key=vandevondele2012, isi_record=s2a( &
2360  "PT J", &
2361  "AU VandeVondele, J", &
2362  " Borstnik, U", &
2363  " Hutter, J", &
2364  "AF VandeVondele, Joost", &
2365  " Borstnik, Urban", &
2366  " Hutter, Juerg", &
2367  "TI Linear Scaling Self-Consistent Field Calculations with Millions of Atoms", &
2368  " in the Condensed Phase", &
2369  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2370  "SN 1549-9618", &
2371  "PD OCT", &
2372  "PY 2012", &
2373  "VL 8", &
2374  "IS 10", &
2375  "BP 3565", &
2376  "EP 3573", &
2377  "DI 10.1021/ct200897x", &
2378  "UT WOS:000309505600014", &
2379  "ER"), &
2380  doi="10.1021/ct200897x")
2381 
2382  CALL add_reference(key=niklasson2003, isi_record=s2a( &
2383  "PT J", &
2384  "AU Niklasson, AMN", &
2385  " Tymczak, CJ", &
2386  " Challacombe, M", &
2387  "AF Niklasson, AMN", &
2388  " Tymczak, CJ", &
2389  " Challacombe, M", &
2390  "TI Trace resetting density matrix purification in O(N)", &
2391  " self-consistent-field theory", &
2392  "SO JOURNAL OF CHEMICAL PHYSICS", &
2393  "SN 0021-9606", &
2394  "PD MAY 15", &
2395  "PY 2003", &
2396  "VL 118", &
2397  "IS 19", &
2398  "BP 8611", &
2399  "EP 8620", &
2400  "DI 10.1063/1.1559913", &
2401  "UT WOS:000182603000010", &
2402  "ER"), &
2403  doi="10.1063/1.1559913")
2404 
2405  CALL add_reference(key=shao2003, isi_record=s2a( &
2406  "PT J", &
2407  "AU Shao, Y", &
2408  " Saravanan, C", &
2409  " Head-Gordon, M", &
2410  " White, CA", &
2411  "AF Shao, Y", &
2412  " Saravanan, C", &
2413  " Head-Gordon, M", &
2414  " White, CA", &
2415  "TI Curvy steps for density matrix-based energy minimization: Application to", &
2416  " large-scale self-consistent-field calculations", &
2417  "SO JOURNAL OF CHEMICAL PHYSICS", &
2418  "RI White, Christopher/B-7390-2009", &
2419  "SN 0021-9606", &
2420  "PD APR 8", &
2421  "PY 2003", &
2422  "VL 118", &
2423  "IS 14", &
2424  "BP 6144", &
2425  "EP 6151", &
2426  "DI 10.1063/1.1558476", &
2427  "UT WOS:000181834900004", &
2428  "ER"), &
2429  doi="10.1063/1.1558476")
2430 
2431  CALL add_reference(key=vandevondele2002, isi_record=s2a( &
2432  "PT J", &
2433  "AU VandeVondele, J", &
2434  " Rothlisberger, U", &
2435  "AF VandeVondele, J", &
2436  " Rothlisberger, U", &
2437  "TI Canonical adiabatic free energy sampling (CAFES): A novel method for the", &
2438  " exploration of free energy surfaces", &
2439  "SO JOURNAL OF PHYSICAL CHEMISTRY B", &
2440  "SN 1520-6106", &
2441  "PD JAN 10", &
2442  "PY 2002", &
2443  "VL 106", &
2444  "IS 1", &
2445  "BP 203", &
2446  "EP 208", &
2447  "DI 10.1021/jp013346k", &
2448  "UT WOS:000173256700030", &
2449  "ER"), &
2450  doi="10.1021/jp013346k")
2451 
2452  CALL add_reference(key=dion2004, isi_record=s2a( &
2453  "PT J", &
2454  "AU Dion, M", &
2455  " Rydberg, H", &
2456  " Schroder, E", &
2457  " Langreth, DC", &
2458  " Lundqvist, BI", &
2459  "TI Van der Waals density functional for general geometries", &
2460  "SO Phys. Rev. Lett.", &
2461  "PD JUN 18", &
2462  "PY 2004", &
2463  "VL 92", &
2464  "IS 24", &
2465  "AR 246401", &
2466  "UR http://prl.aps.org/abstract/PRL/v92/i24/e246401", &
2467  "ER"), &
2468  doi="10.1103/PhysRevLett.92.246401")
2469 
2470  CALL add_reference(key=romanperez2009, isi_record=s2a( &
2471  "PT J", &
2472  "AU Roman-Perez, G", &
2473  " Soler, JM", &
2474  "TI Efficient Implementation of a van der Waals Density Functional:", &
2475  " Application to Double-Wall Carbon Nanotubes", &
2476  "SO Phys. Rev. Lett.", &
2477  "PD AUG 28", &
2478  "PY 2009", &
2479  "VL 103", &
2480  "IS 9", &
2481  "AR 096102", &
2482  "UR http://prl.aps.org/abstract/PRL/v103/i9/e096102", &
2483  "ER"), &
2484  doi="10.1103/PhysRevLett.103.096102")
2485 
2486  CALL add_reference(key=delben2012, isi_record=s2a( &
2487  "PT J", &
2488  "AU Del Ben, M", &
2489  " Hutter, J", &
2490  " VandeVondele, J", &
2491  "AF Del Ben, Mauro", &
2492  " Hutter, Juerg", &
2493  " VandeVondele, Joost", &
2494  "TI Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:", &
2495  " An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
2496  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2497  "SN 1549-9618", &
2498  "PD NOV", &
2499  "PY 2012", &
2500  "VL 8", &
2501  "IS 11", &
2502  "BP 4177", &
2503  "EP 4188", &
2504  "DI 10.1021/ct300531w", &
2505  "UT WOS:000311191900019", &
2506  "ER"), &
2507  doi="10.1021/ct300531w")
2508 
2509  CALL add_reference(key=sabatini2013, isi_record=s2a( &
2510  "PT J", &
2511  "AU Sabatini, R", &
2512  " Gorni, T", &
2513  " de Gironcoli, S", &
2514  "AF Sabatini, Riccardo", &
2515  " Gorni, Tommaso", &
2516  " de Gironcoli, Stefano", &
2517  "TI Nonlocal van der Waals density functional made simple and efficient", &
2518  "SO Phys. Rev. B", &
2519  "PD JAN 15", &
2520  "PY 2013", &
2521  "VL 87", &
2522  "DI 10.1103/PhysRevB.87.041108", &
2523  "IS 4", &
2524  "AR 041108(R)", &
2525  "ER"), &
2526  doi="10.1103/PhysRevB.87.041108")
2527 
2528  CALL add_reference(key=walewski2014, isi_record=s2a( &
2529  "PT J", &
2530  "AU Walewski, L", &
2531  " Forbert, H", &
2532  " Marx, D", &
2533  "AF Walewski, Lukasz", &
2534  " Forbert, Harald", &
2535  " Marx, Dominik", &
2536  "TI Reactive path integral quantum simulations of molecules solvated in", &
2537  " superfluid helium", &
2538  "SO COMPUTER PHYSICS COMMUNICATIONS", &
2539  "DE Cryochemistry; Superfluidity; Helium; Solvation; Path integrals", &
2540  "NR 153", &
2541  "SN 0010-4655", &
2542  "PD MAR", &
2543  "PY 2014", &
2544  "VL 185", &
2545  "IS 3", &
2546  "BP 884", &
2547  "EP 899", &
2548  "DI 10.1016/j.cpc.2013.12.011", &
2549  "UT WOS:000331919100022", &
2550  "ER"), &
2551  doi="10.1016/j.cpc.2013.12.011")
2552 
2553  CALL add_reference(key=delben2013, isi_record=s2a( &
2554  "PT J", &
2555  "AU Del Ben, M", &
2556  " Hutter, J", &
2557  " VandeVondele, J", &
2558  "AF Del Ben, Mauro", &
2559  " Hutter, Juerg", &
2560  " VandeVondele, Joost", &
2561  "TI Electron Correlation in the Condensed Phase from a Resolution of", &
2562  " Identity Approach Based on the Gaussian and Plane Waves Scheme", &
2563  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2564  "SN 1549-9618", &
2565  "PD JUN", &
2566  "PY 2013", &
2567  "VL 9", &
2568  "IS 6", &
2569  "BP 2654", &
2570  "EP 2671", &
2571  "DI 10.1021/ct4002202", &
2572  "UT WOS:000320484500014", &
2573  "ER"), &
2574  doi="10.1021/ct4002202")
2575 
2576  CALL add_reference(key=kikuchi2009, isi_record=s2a( &
2577  "PT J", &
2578  "AU Kikuchi, Y", &
2579  " Imamura, Y", &
2580  " Nakai, H", &
2581  "AF Kikuchi, Yasuaki", &
2582  " Imamura, Yutaka", &
2583  " Nakai, Hiromi", &
2584  "TI One-Body Energy Decomposition Schemes Revisited: Assessment of", &
2585  " Mulliken-, Grid-, and Conventional Energy Density Analyses", &
2586  "SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", &
2587  "TC 3", &
2588  "Z9 3", &
2589  "SN 0020-7608", &
2590  "PD SEP", &
2591  "PY 2009", &
2592  "VL 109", &
2593  "IS 11", &
2594  "BP 2464", &
2595  "EP 2473", &
2596  "DI 10.1002/qua.22017", &
2597  "ER"), &
2598  doi="10.1002/qua.22017")
2599 
2600  CALL add_reference(key=putrino2000, isi_record=s2a( &
2601  "PT J", &
2602  "AU Putrino, A", &
2603  " Sebastiani, D", &
2604  " Parrinello, M", &
2605  "AF Putrino, Anna", &
2606  " Sebastiani, Daniel", &
2607  " Parrinello, Michele", &
2608  "TI Generalized Variational Density Functional Perturbation Theory", &
2609  "SO JOURNAL OF CHEMICAL PHYSICS", &
2610  "SN 0021-9606", &
2611  "PD NOV", &
2612  "PY 2000", &
2613  "VL 113", &
2614  "IS 17", &
2615  "BP 7102", &
2616  "EP 7109", &
2617  "DI 10.1063/1.1312830", &
2618  "ER"), &
2619  doi="10.1063/1.1312830")
2620 
2621  CALL add_reference(key=tran2013, isi_record=s2a( &
2622  "PT J", &
2623  "AU Tran, F", &
2624  " Hutter, J", &
2625  "AF Tran, Fabien", &
2626  " Hutter, Juerg", &
2627  "TI Nonlocal van der Waals functionals: The case of rare-gas dimers and", &
2628  " solids", &
2629  "SO JOURNAL OF CHEMICAL PHYSICS", &
2630  "TC 2", &
2631  "Z9 2", &
2632  "SN 0021-9606", &
2633  "PD MAY 28", &
2634  "PY 2013", &
2635  "VL 138", &
2636  "IS 20", &
2637  "AR 204103", &
2638  "DI 10.1063/1.4807332", &
2639  "UT WOS:000320131100005", &
2640  "ER"), &
2641  doi="10.1063/1.4807332")
2642 
2643  CALL add_reference(key=putrino2002, isi_record=s2a( &
2644  "PT J", &
2645  "AU Putrino, A", &
2646  " Parrinello, M", &
2647  "AF Putrino, Anna", &
2648  " Parrinello, Michele", &
2649  "TI Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
2650  "SO PHYSICAL REVIEW LETTERS", &
2651  "SN 0031-9007", &
2652  "PD APR 29", &
2653  "PY 2002", &
2654  "VL 88", &
2655  "IS 17", &
2656  "AR 176401", &
2657  "DI 10.1103/PhysRevLett.88.176401", &
2658  "ER"), &
2659  doi="10.1103/PhysRevLett.88.176401")
2660 
2661  CALL add_reference(key=sebastiani2001, isi_record=s2a( &
2662  "PT J", &
2663  "AU Sebastiani, D", &
2664  " Parrinello, M", &
2665  "AF Sebastiani, Daniel", &
2666  " Parrinello, Michele", &
2667  "TI A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
2668  "SO THE JOURNAL OF PHYSICAL CHEMISTRY A", &
2669  "PD MAR", &
2670  "PY 2001", &
2671  "VL 105", &
2672  "IS 10", &
2673  "BP 1951", &
2674  "EP 1958", &
2675  "DI 10.1021/jp002807j", &
2676  "ER"), &
2677  doi="10.1021/jp002807j")
2678 
2679  CALL add_reference(key=weber2009, isi_record=s2a( &
2680  "PT J", &
2681  "AU Weber, V", &
2682  " Iannuzzi, M", &
2683  " Giani, S", &
2684  " Hutter, J", &
2685  " Declerck, R", &
2686  " Waroduier, M", &
2687  "AF Weber, Valery", &
2688  " Iannuzzi, Marcella", &
2689  " Giani, Samuele", &
2690  " Hutter, Juerg", &
2691  " Declerck, Reinout", &
2692  " Waroduier, Michel", &
2693  "TI Magnetic Linear Response Properties Calculations with the ", &
2694  " Gaussian and Augmanted-Plane-Wave Method", &
2695  "SO THE JOURNAL OF CHEMICAL PHYSICS", &
2696  "SN 0021-9606", &
2697  "PD JUL 7", &
2698  "PY 2009", &
2699  "VL 131", &
2700  "IS 1", &
2701  "AR 014106", &
2702  "DI 10.1063/1.3156803", &
2703  "ER"), &
2704  doi="10.1063/1.3156803")
2705 
2706  CALL add_reference(key=golze2013, isi_record=s2a( &
2707  "PT J", &
2708  "AU Golze, D", &
2709  " Iannuzzi, M", &
2710  " Nguyen, M-T", &
2711  " Passerone, D", &
2712  " Hutter, J", &
2713  "AF Golze, Dorothea", &
2714  " Iannuzzi, Marcella", &
2715  " Nguyen, Manh-Thuong", &
2716  " Passerone, Daniele", &
2717  " Hutter, Juerg", &
2718  "TI Simulation of Adsorption Processes at Metallic Interfaces:", &
2719  " An Image Charge Augmented QM/MM Approach", &
2720  "SO Journal of Chemical Theory and Computation", &
2721  "SN 1549-9618", &
2722  "PD NOV 12", &
2723  "PY 2013", &
2724  "VL 9", &
2725  "IS 11", &
2726  "BP 5086", &
2727  "EP 5097", &
2728  "DI 10.1021/ct400698y", &
2729  "ER"), &
2730  doi="10.1021/ct400698y")
2731 
2732  CALL add_reference(key=golze2015, isi_record=s2a( &
2733  "PT J", &
2734  "AU Golze, D", &
2735  " Hutter, J", &
2736  " Iannuzzi, M", &
2737  "AF Golze, Dorothea", &
2738  " Hutter, Juerg", &
2739  " Iannuzzi, Marcella", &
2740  "TI Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model", &
2741  " based on atomic charges derived for nano-structured substrates", &
2742  "SO Physical Chemistry Chemical Physics", &
2743  "SN 1463-9076", &
2744  "PD JUN 14", &
2745  "PY 2015", &
2746  "VL 17", &
2747  "IS 22", &
2748  "BP 14307", &
2749  "EP 14316", &
2750  "DI 10.1039/C4CP04638B", &
2751  "ER"), &
2752  doi="10.1039/C4CP04638B")
2753 
2754  CALL add_reference(key=golze2017a, isi_record=s2a( &
2755  "PT J", &
2756  "AU Golze, D", &
2757  " Benedikter, N", &
2758  " Iannuzzi, M", &
2759  " Wilhelm, J", &
2760  " Hutter, J", &
2761  "AF Golze, Dorothea", &
2762  " Benedikter, Niels", &
2763  " Iannuzzi, Marcella", &
2764  " Wilhelm, Jan", &
2765  " Hutter, Juerg", &
2766  "TI Fast evaluation of solid harmonic Gaussian integrals for local", &
2767  " resolution-of-the-identity methods and range-separated hybrid functionals", &
2768  "SO The Journal of Chemical Physics", &
2769  "SN 0021-9606", &
2770  "PD JAN 17", &
2771  "PY 2017", &
2772  "VL 146", &
2773  "IS 3", &
2774  "AR 034105", &
2775  "DI 10.1063/1.4973510", &
2776  "ER"), &
2777  doi="10.1063/1.4973510")
2778 
2779  CALL add_reference(key=golze2017b, isi_record=s2a( &
2780  "PT J", &
2781  "AU Golze, D", &
2782  " Iannuzzi, M", &
2783  " Hutter, J", &
2784  "AF Golze, Dorothea", &
2785  " Iannuzzi, Marcella", &
2786  " Hutter, Juerg", &
2787  "TI Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves", &
2788  " Scheme for Large-Scale Density Functional Theory Simulations", &
2789  "SO Journal of Chemical Theory and Computation", &
2790  "SN 1549-9618", &
2791  "PD MAY 17", &
2792  "PY 2017", &
2793  "VL 13", &
2794  "IS 5", &
2795  "BP 2202", &
2796  "EP 2214", &
2797  "DI 10.1021/acs.jctc.7b00148", &
2798  "ER"), &
2799  doi="10.1021/acs.jctc.7b00148")
2800 
2801  CALL add_reference(key=fattebert2002, isi_record=s2a( &
2802  "PT J", &
2803  "AU Fattebert, JL", &
2804  " Gygi, F", &
2805  "AF Fattebert, Jean-Luc", &
2806  " Gygi, Francois", &
2807  "TI Density functional theory for efficient ab initio molecular dynamics", &
2808  " simulations in solution", &
2809  "SO J. Comput. Chem.", &
2810  "VL 23", &
2811  "IS 6", &
2812  "SP 662", &
2813  "EP 666", &
2814  "PD MAR 18", &
2815  "PY 2002", &
2816  "UR https://doi.org/10.1002/jcc.10069", &
2817  "ER"), &
2818  doi="10.1002/jcc.10069")
2819 
2820  CALL add_reference(key=andreussi2012, isi_record=s2a( &
2821  "PT J", &
2822  "AU Andreussi, O", &
2823  " Dabo, I", &
2824  " Marzari, N", &
2825  "AF Andreussi, Oliviero", &
2826  " Dabo, Ismaila", &
2827  " Marzari, Nicola", &
2828  "TI Revised self-consistent continuum solvation in ", &
2829  " electronic-structure calculations", &
2830  "SO J. Chem. Phys.", &
2831  "VL 136", &
2832  "IS 6", &
2833  "AR 064102", &
2834  "PD FEB 8", &
2835  "PY 2012", &
2836  "UR https://doi.org/10.1063/1.3676407", &
2837  "ER"), &
2838  doi="10.1063/1.3676407")
2839 
2840  CALL add_reference(key=tuckerman1992, isi_record=s2a( &
2841  "PT J", &
2842  "AU TUCKERMAN, M", &
2843  " BERNE, BJ", &
2844  " MARTYNA, GJ", &
2845  "AF TUCKERMAN, M", &
2846  " BERNE, BJ", &
2847  " MARTYNA, GJ", &
2848  "TI REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS", &
2849  "SO JOURNAL OF CHEMICAL PHYSICS", &
2850  "SN 0021-9606", &
2851  "PD AUG 1", &
2852  "PY 1992", &
2853  "VL 97", &
2854  "IS 3", &
2855  "BP 1990", &
2856  "EP 2001", &
2857  "DI 10.1063/1.463137", &
2858  "UT WOS:A1992JE89100044", &
2859  "ER"), &
2860  doi="10.1063/1.463137")
2861 
2862  CALL add_reference(key=goedecker2004, isi_record=s2a( &
2863  "PT J", &
2864  "AU Goedecker, S", &
2865  "AF Goedecker, Stefan", &
2866  "TI Minima hopping: An efficient search method for the global minimum", &
2867  " of the potential energy surface of complex molecular systems", &
2868  "SO Journal of Chemical Physics", &
2869  "PY 2004", &
2870  "VL 120", &
2871  "IS 21", &
2872  "BP 9911", &
2873  "EP 9917", &
2874  "DI 10.1063/1.1724816", &
2875  "ER"), &
2876  doi="10.1063/1.1724816")
2877 
2878  CALL add_reference(key=khaliullin2007, isi_record=s2a( &
2879  "PT J", &
2880  "AU Khaliullin, RZ", &
2881  " Cobar, EA", &
2882  " Lochan, RC", &
2883  " Bell, AT", &
2884  " Head-Gordon, M", &
2885  "AF Khaliullin, Rustam Z.", &
2886  " Cobar, Erika A.", &
2887  " Lochan, Rohini C.", &
2888  " Bell, Alexis T.", &
2889  " Head-Gordon, Martin", &
2890  "TI Unravelling the origin of intermolecular interactions ", &
2891  " using absolutely localized molecular orbitals", &
2892  "SO Journal of Physical Chemistry A", &
2893  "PY 2007", &
2894  "VL 111", &
2895  "IS 36", &
2896  "BP 8753", &
2897  "EP 8765", &
2898  "DI 10.1021/jp073685z", &
2899  "ER"), &
2900  doi="10.1021/jp073685z")
2901 
2902  CALL add_reference(key=khaliullin2008, isi_record=s2a( &
2903  "PT J", &
2904  "AU Khaliullin, RZ", &
2905  " Bell, AT", &
2906  " Head-Gordon, M", &
2907  "AF Khaliullin, Rustam Z.", &
2908  " Bell, Alexis T.", &
2909  " Head-Gordon, Martin", &
2910  "TI Analysis of charge transfer effects in molecular complexes "// &
2911  "based on absolutely localized molecular orbitals", &
2912  "SO Journal of Chemical Physics", &
2913  "SN 0021-9606", &
2914  "PY 2008", &
2915  "VL 128", &
2916  "IS 18", &
2917  "AR 184112", &
2918  "DI 10.1063/1.2912041", &
2919  "ER"), &
2920  doi="10.1063/1.2912041")
2921 
2922  CALL add_reference(key=khaliullin2013, isi_record=s2a( &
2923  "PT J", &
2924  "AU Khaliullin, RZ", &
2925  " VandeVondele, J", &
2926  " Hutter, J", &
2927  "AF Khaliullin, Rustam Z.", &
2928  " VandeVondele, Joost", &
2929  " Hutter, Juerg", &
2930  "TI Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
2931  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
2932  "SN 1549-9618", &
2933  "PD OCT", &
2934  "PY 2013", &
2935  "VL 9", &
2936  "IS 10", &
2937  "BP 4421", &
2938  "EP 4427", &
2939  "DI 10.1021/ct400595k", &
2940  "UT WOS:000326355100014", &
2941  "ER"), &
2942  doi="10.1021/ct400595k")
2943 
2944  CALL add_reference(key=hutter2014, isi_record=s2a( &
2945  "PT J", &
2946  "AU Hutter, J", &
2947  " Iannuzzi, M", &
2948  " Schiffmann, F", &
2949  " VandeVondele, J", &
2950  "AF Hutter, Juerg", &
2951  " Iannuzzi, Marcella", &
2952  " Schiffmann, Florian", &
2953  " VandeVondele, Joost", &
2954  "TI CP2K: atomistic simulations of condensed matter systems", &
2955  "SO WIREs Comput Mol Sci.", &
2956  "SN 1759-0876", &
2957  "PD JAN", &
2958  "PY 2014", &
2959  "VL 4", &
2960  "IS 1", &
2961  "BP 15", &
2962  "EP 25", &
2963  "DI 10.1002/wcms.1159", &
2964  "UT WOS:000328646100002", &
2965  "ER"), &
2966  doi="10.1002/wcms.1159")
2967 
2968  CALL add_reference(key=kantorovich2008, isi_record=s2a( &
2969  "PT J", &
2970  "AU Kantorovich, L", &
2971  "AF Kantorovich, Lev", &
2972  "TI Generalized Langevin equation for solids. I. ", &
2973  " Rigorous derivation and main properties", &
2974  "SO PHYSICAL REVIEW B", &
2975  "SN 1098-0121", &
2976  "PD SEP", &
2977  "PY 2008", &
2978  "VL 78", &
2979  "IS 9", &
2980  "AR 094304", &
2981  "DI 10.1103/PhysRevB.78.094304", &
2982  "ER"), &
2983  doi="10.1103/PhysRevB.78.094304")
2984 
2985  CALL add_reference(key=kantorovich2008a, isi_record=s2a( &
2986  "PT J", &
2987  "AU Kantorovich, L", &
2988  " Rompotis, N", &
2989  "AF Kantorovich, Lev", &
2990  " Rompotis, N", &
2991  "TI Generalized Langevin equation for solids. II. Stochastic boundary", &
2992  " conditions for nonequilibrium molecular dynamics simulations", &
2993  "SO PHYSICAL REVIEW B", &
2994  "SN 1098-0121", &
2995  "PD SEP", &
2996  "PY 2008", &
2997  "VL 78", &
2998  "IS 9", &
2999  "AR 094305", &
3000  "DI 10.1103/PhysRevB.78.094305", &
3001  "ER"), &
3002  doi="10.1103/PhysRevB.78.094305")
3003 
3004  CALL add_reference(key=niklasson2014, isi_record=s2a( &
3005  "PT J", &
3006  "AU Rubensson, E.", &
3007  "AU Niklasson, A.", &
3008  "TI Interior Eigenvalues from Density Matrix Expansions in Quantum", &
3009  " Mechanical Molecular Dynamics", &
3010  "SO SIAM Journal on Scientific Computing", &
3011  "PD MAR", &
3012  "PY 2014", &
3013  "VL 36", &
3014  "IS 2", &
3015  "BP B147", &
3016  "EP B170", &
3017  "DI 10.1137/130911585", &
3018  "ER"), &
3019  doi="10.1137/130911585")
3020 
3021  CALL add_reference(key=borstnik2014, isi_record=s2a( &
3022  "PT J", &
3023  "AU Borstnik, U", &
3024  " VandeVondele, J", &
3025  " Weber, V", &
3026  " Hutter, J", &
3027  "AF Borstnik, Urban", &
3028  " VandeVondele, Joost", &
3029  " Weber, Valery", &
3030  " Hutter, Juerg", &
3031  "TI Sparse matrix multiplication: The distributed block-compressed sparse", &
3032  " row library", &
3033  "SO PARALLEL COMPUTING", &
3034  "SN 0167-8191", &
3035  "EI 1872-7336", &
3036  "PD MAY", &
3037  "PY 2014", &
3038  "VL 40", &
3039  "IS 5-6", &
3040  "BP 47", &
3041  "EP 58", &
3042  "DI 10.1016/j.parco.2014.03.012", &
3043  "UT WOS:000338614300001", &
3044  "ER"), &
3045  doi="10.1016/j.parco.2014.03.012")
3046 
3047  CALL add_reference(key=rayson2009, isi_record=s2a( &
3048  "PT J", &
3049  "AU Rayson, M. J.", &
3050  " Briddon, P. R.", &
3051  "AF Rayson, Mark", &
3052  " Briddon, Patrick", &
3053  "TI Highly efficient method for Kohn-Sham density functional", &
3054  " calculations of 500-10 000 atom systems ", &
3055  "SO PHYSICAL REVIEW B", &
3056  "SN 1098-0121", &
3057  "PD NOV", &
3058  "PY 2009", &
3059  "VL 80", &
3060  "IS 20", &
3061  "AR 205104", &
3062  "DI 10.1103/PhysRevB.80.205104", &
3063  "ER"), &
3064  doi="10.1103/PhysRevB.80.205104")
3065 
3066  CALL add_reference(key=merlot2014, isi_record=s2a( &
3067  "PT J", &
3068  "AU Merlot, P", &
3069  " Izsak, R", &
3070  " Borgo, A", &
3071  " Kjaergaard, T", &
3072  " Helgaker, T", &
3073  " Reine, S", &
3074  "AF Merlot, Patrick", &
3075  " Izsak, Robert", &
3076  " Borgo, Alex", &
3077  " Kjaergaard, Thomas", &
3078  " Helgaker, Trygve", &
3079  " Reine, Simen", &
3080  "TI Charge-constrained auxiliary-density-matrix methods for the", &
3081  " Hartree-Fock exchange contribution", &
3082  "SO JOURNAL OF CHEMICAL PHYSICS", &
3083  "SN 0021-9606", &
3084  "PD SEP", &
3085  "PY 2014", &
3086  "VL 141", &
3087  "IS 9", &
3088  "AR 094104", &
3089  "DI /10.1063/1.4894267", &
3090  "ER"), &
3091  doi="10.1063/1.4894267")
3092 
3093  CALL add_reference(key=lin2009, isi_record=s2a( &
3094  "PT J", &
3095  "AU Lin, L", &
3096  " Lu, JF", &
3097  " Ying, LX", &
3098  " Car, R", &
3099  " E, WN", &
3100  "AF Lin, Lin", &
3101  " Lu, Jianfeng", &
3102  " Ying, Lexing", &
3103  " Car, Roberto", &
3104  " E, Weinan", &
3105  "TI FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX WITH", &
3106  " APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS", &
3107  "SO COMMUNICATIONS IN MATHEMATICAL SCIENCES", &
3108  "VL 7", &
3109  "SN 1539-6746", &
3110  "PD SEP", &
3111  "PY 2009", &
3112  "RI Lin, Lin/I-2726-2012", &
3113  "OI Lin, Lin/0000-0001-7738-5947", &
3114  "TC 20", &
3115  "ZB 0", &
3116  "Z8 3", &
3117  "ZS 0", &
3118  "Z9 21", &
3119  "VL 7", &
3120  "IS 3", &
3121  "BP 755", &
3122  "EP 777", &
3123  "UT WOS:000271568500012", &
3124  "ER"), &
3125  doi="10.4310/CMS.2009.v7.n3.a12")
3126 
3127  CALL add_reference(key=lin2013, isi_record=s2a( &
3128  "PT J", &
3129  "AU Lin, Lin", &
3130  " Chen, Mohan", &
3131  " Yang, Chao", &
3132  " He, Lixin", &
3133  "TI Accelerating atomic orbital-based electronic structure calculation via", &
3134  " pole expansion and selected inversion", &
3135  "SO JOURNAL OF PHYSICS-CONDENSED MATTER", &
3136  "VL 25", &
3137  "IS 29", &
3138  "AR 295501", &
3139  "PD JUL 24 2013", &
3140  "PY 2013", &
3141  "TC 3", &
3142  "ZB 1", &
3143  "Z8 0", &
3144  "ZS 0", &
3145  "Z9 3", &
3146  "SN 0953-8984", &
3147  "UT WOS:000321219200006", &
3148  "PM 23803312", &
3149  "ER"), &
3150  doi="10.1088/0953-8984/25/29/295501")
3151 
3152  CALL add_reference(key=delben2015, isi_record=s2a( &
3153  "PT J", &
3154  "AU Del Ben, M", &
3155  " Schuett, O", &
3156  " Wentz, T", &
3157  " Messmer, P", &
3158  " Hutter, J", &
3159  " VandeVondele, J", &
3160  "AF Del Ben, Mauro", &
3161  " Schuett, Ole", &
3162  " Wentz, Tim", &
3163  " Messmer, Peter", &
3164  " Hutter, Juerg", &
3165  " VandeVondele, Joost", &
3166  "TI Enabling simulation at the fifth rung of DFT: Large scale RPA", &
3167  " calculations with excellent time to solution", &
3168  "SO COMPUTER PHYSICS COMMUNICATIONS", &
3169  "SN 0010-4655", &
3170  "EI 1879-2944", &
3171  "PD FEB", &
3172  "PY 2015", &
3173  "VL 187", &
3174  "BP 120", &
3175  "EP 129", &
3176  "DI 10.1016/j.cpc.2014.10.021", &
3177  "UT WOS:000346954200014", &
3178  "ER"), &
3179  doi="10.1016/j.cpc.2014.10.021")
3180 
3181  CALL add_reference(key=souza2002, isi_record=s2a( &
3182  "PT J", &
3183  "AU Souza, I", &
3184  " Iniguez, J", &
3185  " Vanderbilt, D", &
3186  "TI First-principles approach to insulators in finite electric fields", &
3187  "SO PHYSICAL REVIEW LETTERS", &
3188  "SN 0031-9007", &
3189  "IS 11", &
3190  "AR 117602", &
3191  "PD SEP", &
3192  "PY 2002", &
3193  "VL 89", &
3194  "DI 10.1103/PhysRevLett.89.117602", &
3195  "ER"), &
3196  doi="10.1103/PhysRevLett.89.117602")
3197 
3198  CALL add_reference(key=umari2002, isi_record=s2a( &
3199  "PT J", &
3200  "AU Umari, P", &
3201  " Pasquarello, A", &
3202  "TI Ab initio molecular dynamics in a finite homogeneous electric field", &
3203  "SO PHYSICAL REVIEW LETTERS", &
3204  "SN 0031-9007", &
3205  "IS 15", &
3206  "AR 157602", &
3207  "PD OCT", &
3208  "PY 2002", &
3209  "VL 89", &
3210  "DI 10.1103/PhysRevLett.89.157602", &
3211  "ER"), &
3212  doi="10.1103/PhysRevLett.89.157602")
3213 
3214  CALL add_reference(key=stengel2009, isi_record=s2a( &
3215  "PT J", &
3216  "AU Stengel, Massimiliano", &
3217  " Spaldin, Nicola A.", &
3218  " Vanderbilt, David", &
3219  "TI Ab initio molecular dynamics in a finite homogeneous electric field", &
3220  "TI Electric displacement as the fundamental variable in", &
3221  " electronic-structure calculations", &
3222  "SO NATURE PHYSICS", &
3223  "SN 1745-2473", &
3224  "IS 4", &
3225  "PD APR", &
3226  "PY 2009", &
3227  "VL 5", &
3228  "BP 304", &
3229  "EP 308", &
3230  "DI 10.1038/NPHYS1185", &
3231  "ER"), &
3232  doi="10.1038/NPHYS1185")
3233 
3234  CALL add_reference(key=luber2014, isi_record=s2a( &
3235  "PT J", &
3236  "AU Luber, S", &
3237  " Iannuzzi, M", &
3238  " Hutter, J", &
3239  "AF Luber, Sandra", &
3240  " Iannuzzi, Marcella", &
3241  " Hutter, Juerg", &
3242  "TI Raman spectra from ab initio molecular dynamics and its application to", &
3243  " liquid S-methyloxirane", &
3244  "SO JOURNAL OF CHEMICAL PHYSICS", &
3245  "RI Hutter, Juerg/E-9244-2011", &
3246  "SN 0021-9606", &
3247  "EI 1089-7690", &
3248  "PD SEP 7", &
3249  "PY 2014", &
3250  "VL 141", &
3251  "IS 9", &
3252  "AR 094503", &
3253  "DI 10.1063/1.4894425", &
3254  "UT WOS:000342207400024", &
3255  "PM 25194377", &
3256  "ER"), &
3257  doi="10.1063/1.4894425")
3258 
3259  CALL add_reference(key=berghold2011, isi_record=s2a( &
3260  "PT J", &
3261  "AU Berghold, G", &
3262  " Parrinello, M", &
3263  " Hutter, J", &
3264  "AF Berghold, Gerd", &
3265  " Parrinello, Michele", &
3266  " Hutter, Juerg", &
3267  "TI Polarized atomic orbitals for linear scaling methods", &
3268  "SO JOURNAL OF CHEMICAL PHYSICS", &
3269  "RI Hutter, Juerg/E-9244-2011", &
3270  "SN 0021-9606", &
3271  "PD FEB 1", &
3272  "PY 2002", &
3273  "VL 116", &
3274  "IS 5", &
3275  "BP 1800", &
3276  "EP 1810", &
3277  "DI 10.1063/1.1431270", &
3278  "UT WOS:000173418600007", &
3279  "ER"), &
3280  doi="10.1063/1.1431270")
3281 
3282  CALL add_reference(key=delben2015b, isi_record=s2a( &
3283  "PT J", &
3284  "AU Del Ben, M", &
3285  " Hutter, J", &
3286  " VandeVondele, J", &
3287  "AF Del Ben, Mauro", &
3288  " Hutter, Juerg", &
3289  " VandeVondele, Joost", &
3290  "TI Forces and stress in second order Moller-Plesset perturbation theory for", &
3291  " condensed phase systems within the resolution-of-identity Gaussian and", &
3292  " plane waves approach", &
3293  "SO JOURNAL OF CHEMICAL PHYSICS", &
3294  "SN 0021-9606", &
3295  "EI 1089-7690", &
3296  "PD SEP 14", &
3297  "PY 2015", &
3298  "VL 143", &
3299  "IS 10", &
3300  "AR 102803", &
3301  "DI 10.1063/1.4919238", &
3302  "UT WOS:000361572900008", &
3303  "PM 26373996", &
3304  "ER"), &
3305  doi="10.1063/1.4919238")
3306 
3307  CALL add_reference(key=campana2009, isi_record=s2a( &
3308  "PT J", &
3309  "AU Campana, C", &
3310  " Mussard, B", &
3311  " Woo, T K", &
3312  "AF Campana, Carlos", &
3313  " Mussard, Bastien", &
3314  " Woo, Tom K.", &
3315  "TI Electrostatic Potential Derived Atomic Charges for ", &
3316  " Periodic Systems Using a Modified Error Functional", &
3317  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
3318  "SN 1549-9618", &
3319  "PD OCT 13", &
3320  "PY 2009", &
3321  "VL 5", &
3322  "IS 10", &
3323  "AR 2866", &
3324  "DI 10.1021/ct9003405", &
3325  "ER"), &
3326  doi="10.1021/ct9003405")
3327 
3328  CALL add_reference(key=schiffmann2015, isi_record=s2a( &
3329  "PT J", &
3330  "AU Schiffmann, F", &
3331  " VandeVondele, J", &
3332  "AF Schiffmann, Florian", &
3333  " VandeVondele, Joost", &
3334  "TI Efficient preconditioning of the electronic structure problem in large", &
3335  " scale ab initio molecular dynamics simulations", &
3336  "SO JOURNAL OF CHEMICAL PHYSICS", &
3337  "RI VandeVondele, Joost/L-6420-2013", &
3338  "OI VandeVondele, Joost/0000-0002-0902-5111", &
3339  "SN 0021-9606", &
3340  "EI 1089-7690", &
3341  "PD JUN 28", &
3342  "PY 2015", &
3343  "VL 142", &
3344  "IS 24", &
3345  "AR 244117", &
3346  "DI 10.1063/1.4922988", &
3347  "UT WOS:000357615100021", &
3348  "PM 26133420", &
3349  "ER"), &
3350  doi="10.1063/1.4922988")
3351 
3352  CALL add_reference(key=bruck2014, isi_record=s2a( &
3353  "PT J", &
3354  "AU Bruck, S", &
3355  " Calderara, M", &
3356  " Bani-Hashemian, MH", &
3357  " VandeVondele, J", &
3358  " Luisier, M", &
3359  "AF Brueck, S.", &
3360  " Calderara, M.", &
3361  " Bani-Hashemian, M. H.", &
3362  " VandeVondele, J.", &
3363  " Luisier, M.", &
3364  "GP IEEE", &
3365  "TI Towards ab-initio simulations of nanowire field-effect transistors", &
3366  "SO 2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE)", &
3367  "CT International Workshop on Computational Electronics (IWCE)", &
3368  "CY JUN 03-06, 2014", &
3369  "CL Paris, FRANCE", &
3370  "SP Inst Electronique Fondamentale, Ctr Natl Rech Sci, Univ Paris Sud,", &
3371  " Lab Excellence Nanosciences & Nanotechnologies, Nano K, ", &
3372  " Quantum Wise, IEEE France Sect", &
3373  "RI VandeVondele, Joost/L-6420-2013", &
3374  "OI VandeVondele, Joost/0000-0002-0902-5111", &
3375  "BN 978-1-4799-5433-9", &
3376  "PY 2014", &
3377  "UT WOS:000345736700024", &
3378  "ER"), &
3379  doi="10.1109/IWCE.2014.6865831")
3380 
3381  CALL add_reference(key=rappe1992, isi_record=s2a( &
3382  "TY JOUR", &
3383  "AU Rappe, AK", &
3384  " Casewit, CJ", &
3385  " Colwell, KS", &
3386  " Goddard, WA", &
3387  " Skiff, WM", &
3388  "AF Rappe, A. K.", &
3389  " Casewit, C. J.", &
3390  " Colwell, K. S.", &
3391  " Goddard, W. A.", &
3392  " Skiff, W. M.", &
3393  "TI UFF, a full periodic table force field for molecular ", &
3394  " mechanics and molecular dynamics simulations", &
3395  "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
3396  "SN 0002-7863", &
3397  "VL 114", &
3398  "IS 25", &
3399  "BP 10024", &
3400  "EP 10035", &
3401  "PD DEC 1", &
3402  "PY 1992", &
3403  "DI 10.1021/ja00051a040", &
3404  "ER"), &
3405  doi="10.1021/ja00051a040")
3406 
3407  CALL add_reference(key=monkhorst1976, isi_record=s2a( &
3408  "PT J", &
3409  "AU Monkhorst, HJ", &
3410  " Pack, JD", &
3411  "AF Monkhorst, HJ", &
3412  " Pack, JD", &
3413  "TI Special points for Brillouin-zone integrations", &
3414  "SO PHYSICAL REVIEW B", &
3415  "SN 0163-1829", &
3416  "PY 1976", &
3417  "VL 13", &
3418  "IS 12", &
3419  "BP 5188", &
3420  "EP 5192", &
3421  "DI 10.1103/PhysRevB.13.5188", &
3422  "ER"), &
3423  doi="10.1103/PhysRevB.13.5188")
3424 
3425  CALL add_reference(key=macdonald1978, isi_record=s2a( &
3426  "PT J", &
3427  "AU MacDonald, AH", &
3428  "AF MacDonald, AH", &
3429  "TI Comment on special points for Brillouin-zone integrations", &
3430  "SO PHYSICAL REVIEW B", &
3431  "SN 0163-1829", &
3432  "J9 PHYS REV B", &
3433  "JI Phys. Rev. B", &
3434  "PY 1978", &
3435  "VL 18", &
3436  "IS 10", &
3437  "BP 5897", &
3438  "EP 5899", &
3439  "DI 10.1103/PhysRevB.18.5897", &
3440  "ER"), &
3441  doi="10.1103/PhysRevB.18.5897")
3442 
3443  CALL add_reference(key=gilbert2008, isi_record=s2a( &
3444  "PT J", &
3445  "AU Gilbert, ATB", &
3446  " Besley, NA", &
3447  " Gill, PMW", &
3448  "AF Gilbert, Andrew T. B.", &
3449  " Besley, Nicholas A.", &
3450  " Gill, Peter M. W.", &
3451  "TI Self-consistent field calculations of excited states", &
3452  " using the maximum overlap method (MOM)", &
3453  "SO THE JOURNAL OF PHYSICAL CHEMISTRY A", &
3454  "PD AUG 26", &
3455  "PY 2008", &
3456  "VL 112", &
3457  "BP 13164", &
3458  "EP 13171", &
3459  "DI 10.1021/jp801738f", &
3460  "ER"), &
3461  doi="10.1021/jp801738f")
3462 
3463  CALL add_reference(key=barca2018, isi_record=s2a( &
3464  "PT J", &
3465  "AU Barca, GMJ", &
3466  " Gilbert, ATB", &
3467  " Gill, PMW", &
3468  "AF Barca, Giuseppe M. J.", &
3469  " Gilbert, Andrew T. B.", &
3470  " Gill, Peter M. W.", &
3471  "TI Simple models for difficult electronic excitations", &
3472  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
3473  "PY 2018", &
3474  "VL 14", &
3475  "BP 1501", &
3476  "EP 1509", &
3477  "DI 10.1021/acs.jctc.7b00994", &
3478  "ER"), &
3479  doi="10.1021/acs.jctc.7b00994")
3480 
3481  CALL add_reference(key=schonherr2014, isi_record=s2a( &
3482  "PT J", &
3483  "AU Schonherr, M", &
3484  " Slater, B", &
3485  " Hutter, J", &
3486  " VandeVondele, J", &
3487  "AF Schoenherr, Mandes", &
3488  " Slater, Ben", &
3489  " Hutter, Juerg", &
3490  " VandeVondele, Joost", &
3491  "TI Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and", &
3492  " an Assessment of Density Functional Theory", &
3493  "SO JOURNAL OF PHYSICAL CHEMISTRY B", &
3494  "RI Hutter, Juerg/E-9244-2011; VandeVondele, Joost/L-6420-2013", &
3495  "OI VandeVondele, Joost/0000-0002-0902-5111", &
3496  "SN 1520-6106", &
3497  "PD JAN 16", &
3498  "PY 2014", &
3499  "VL 118", &
3500  "IS 2", &
3501  "BP 590", &
3502  "EP 596", &
3503  "DI 10.1021/jp4103355", &
3504  "UT WOS:000330017900021", &
3505  "PM 24392971", &
3506  "ER"), &
3507  doi="10.1021/jp4103355")
3508 
3509  CALL add_reference(key=ceriotti2014, isi_record=s2a( &
3510  "PT J", &
3511  "AU Ceriotti, M", &
3512  " More, J", &
3513  " Manolopoulos, DE", &
3514  "AF Ceriotti, Michele", &
3515  " More, Joshua", &
3516  " Manolopoulos, David E.", &
3517  "TI i-PI: A Python interface for ab initio path integral molecular dynamics", &
3518  " simulations", &
3519  "SO COMPUTER PHYSICS COMMUNICATIONS", &
3520  "RI Ceriotti, Michele/C-2393-2009", &
3521  "OI Ceriotti, Michele/0000-0003-2571-2832", &
3522  "SN 0010-4655", &
3523  "EI 1879-2944", &
3524  "PD MAR", &
3525  "PY 2014", &
3526  "VL 185", &
3527  "IS 3", &
3528  "BP 1019", &
3529  "EP 1026", &
3530  "DI 10.1016/j.cpc.2013.10.027", &
3531  "UT WOS:000331919100033", &
3532  "ER"), &
3533  doi="10.1016/j.cpc.2013.10.027")
3534 
3535  CALL add_reference(key=banihashemian2016, isi_record=s2a( &
3536  "PT J", &
3537  "AU Bani-Hashemian, MH", &
3538  " Bruck, S", &
3539  " Luisier, M", &
3540  " VandeVondele, J", &
3541  "AF Bani-Hashemian, Mohammad Hossein", &
3542  " Brueck, Sascha", &
3543  " Luisier, Mathieu", &
3544  " VandeVondele, Joost", &
3545  "TI A generalized Poisson solver for first-principles device simulations", &
3546  "SO JOURNAL OF CHEMICAL PHYSICS", &
3547  "SN 0021-9606", &
3548  "EI 1089-7690", &
3549  "PD JAN 28", &
3550  "PY 2016", &
3551  "VL 144", &
3552  "IS 4", &
3553  "AR 044113", &
3554  "DI 10.1063/1.4940796", &
3555  "UT WOS:000369893100016", &
3556  "PM 26827208", &
3557  "ER"), &
3558  doi="10.1063/1.4940796")
3559 
3560  CALL add_reference(key=kapil2016, isi_record=s2a( &
3561  "PT J", &
3562  "AU Kapil, V", &
3563  " VandeVondele, J", &
3564  " Ceriotti, M", &
3565  "AF Kapil, V.", &
3566  " VandeVondele, J.", &
3567  " Ceriotti, M.", &
3568  "TI Accurate molecular dynamics and nuclear quantum effects at low cost by", &
3569  " multiple steps in real and imaginary time: Using density functional", &
3570  " theory to accelerate wavefunction methods", &
3571  "SO JOURNAL OF CHEMICAL PHYSICS", &
3572  "SN 0021-9606", &
3573  "EI 1089-7690", &
3574  "PD FEB 7", &
3575  "PY 2016", &
3576  "VL 144", &
3577  "IS 5", &
3578  "AR 054111", &
3579  "DI 10.1063/1.4941091", &
3580  "UT WOS:000369893900013", &
3581  "PM 26851912", &
3582  "ER"), &
3583  doi="10.1063/1.4941091")
3584 
3585  CALL add_reference(key=heinzmann1976, isi_record=s2a( &
3586  "AU Heinzmann, R", &
3587  " Ahlrichs, R", &
3588  "TI Population analysis based on occupation numbers of ", &
3589  " modified atomic orbitals (MAOs)", &
3590  "SO Theoret. Chim. Acta", &
3591  "PY 1976", &
3592  "VL 42", &
3593  "IS 1", &
3594  "BP 33", &
3595  "EP 45", &
3596  "ER"), &
3597  doi="10.1007/BF00548289")
3598 
3599  CALL add_reference(key=ehrhardt1985, isi_record=s2a( &
3600  "AU Ehrhardt, C", &
3601  " Ahlrichs, R", &
3602  "TI Population analysis based on occupation numbers II. ", &
3603  " Relationship between shared electron numbers and bond energies and", &
3604  " characterization of hypervalent contributions", &
3605  "SO Theoret. Chim. Acta", &
3606  "PY 1985", &
3607  "VL 68", &
3608  "IS 3", &
3609  "BP 231", &
3610  "EP 245", &
3611  "ER"), &
3612  doi="10.1007/BF00526774")
3613 
3614  CALL add_reference(key=rybkin2016, isi_record=s2a( &
3615  "AU Rybkin, VV", &
3616  " VandeVondele, J", &
3617  "AF Rybkin, Vladimir V.", &
3618  " VandeVondele, Joost", &
3619  "TI Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the", &
3620  " Condensed Phase: From Molecular Radicals to F-Centers in Solids", &
3621  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
3622  "SN 1549-9618", &
3623  "EI 1549-9626", &
3624  "PD MAY", &
3625  "PY 2016", &
3626  "VL 12", &
3627  "IS 5", &
3628  "BP 2214", &
3629  "EP 2223", &
3630  "DI 10.1021/acs.jctc.6b00015", &
3631  "UT WOS:000375810000010", &
3632  "ER"), &
3633  doi="10.1021/acs.jctc.6b00015")
3634 
3635  CALL add_reference(key=west2006, isi_record=s2a( &
3636  "AU West, D", &
3637  " Estreicher, S. K.", &
3638  "TI First-Principles Calculations of Vibrational Lifetimes ", &
3639  " and Decay Channels: Hydrogen-Related Modes in Si", &
3640  "SO PHYSICAL REVIEW LETTERS", &
3641  "PY 2006", &
3642  "VL 96", &
3643  "IS 11", &
3644  "AR 115504", &
3645  "DI 10.1103/PhysRevLett.96.115504", &
3646  "ER"), &
3647  doi="10.1103/PhysRevLett.96.115504")
3648 
3649  CALL add_reference(key=bates2013, isi_record=s2a( &
3650  "PT J", &
3651  "AU Bates, JE", &
3652  "Furche, F", &
3653  "AF Bates, Jefferson E.", &
3654  "Furche, Filipp", &
3655  "TI Communication: Random phase approximation renormalized many-body", &
3656  " perturbation theory", &
3657  "SO JOURNAL OF CHEMICAL PHYSICS", &
3658  "RI Furche, Filipp/G-2020-2011", &
3659  "TC 19", &
3660  "Z9 19", &
3661  "SN 0021-9606", &
3662  "EI 1089-7690", &
3663  "PD NOV 7", &
3664  "PY 2013", &
3665  "VL 139", &
3666  "IS 17", &
3667  "AR 171103", &
3668  "DI 10.1063/1.4827254", &
3669  "UT WOS:000326922300003", &
3670  "PM 24206280", &
3671  "ER"), &
3672  doi="10.1063/1.4827254")
3673 
3674  CALL add_reference(key=andermatt2016, isi_record=s2a( &
3675  "PT J", &
3676  "AU Andermatt, S", &
3677  " Cha, J", &
3678  " Schiffmann, F", &
3679  " VandeVondele, J", &
3680  "AF Andermatt, Samuel", &
3681  " Cha, Jinwoong", &
3682  " Schiffmann, Florian", &
3683  " VandeVondele, Joost", &
3684  "TI Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and", &
3685  " Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in", &
3686  " Solution", &
3687  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
3688  "SN 1549-9618", &
3689  "EI 1549-9626", &
3690  "PD JUL", &
3691  "PY 2016", &
3692  "VL 12", &
3693  "IS 7", &
3694  "BP 3214", &
3695  "EP 3227", &
3696  "DI 10.1021/acs.jctc.6b00398", &
3697  "UT WOS:000379703800020", &
3698  "PM 27244103", &
3699  "ER"), &
3700  doi="10.1021/acs.jctc.6b00398")
3701 
3702  CALL add_reference(key=zhu2016, isi_record=s2a( &
3703  "PT J", &
3704  "AU Zhu, L", &
3705  " Amsler, M", &
3706  " Fuhrer, T", &
3707  " Schaefer, B", &
3708  " Faraji, S", &
3709  " Rostami, S", &
3710  " Ghasemi, SA", &
3711  " Sadeghi, A", &
3712  " Grauzinyte, M", &
3713  " Wolverton, C", &
3714  " Goedecker, S", &
3715  "AF Zhu, Li", &
3716  " Amsler, Maximilian", &
3717  " Fuhrer, Tobias", &
3718  " Schaefer, Bastian", &
3719  " Faraji, Somayeh", &
3720  " Rostami, Samare", &
3721  " Ghasemi, S. Alireza", &
3722  " Sadeghi, Ali", &
3723  " Grauzinyte, Migle", &
3724  " Wolverton, Chris", &
3725  " Goedecker, Stefan", &
3726  "TI A fingerprint based metric for measuring similarities of crystalline", &
3727  " structures", &
3728  "SO JOURNAL OF CHEMICAL PHYSICS", &
3729  "SN 0021-9606", &
3730  "EI 1089-7690", &
3731  "PD JAN 21", &
3732  "PY 2016", &
3733  "VL 144", &
3734  "IS 3", &
3735  "AR 034203", &
3736  "DI 10.1063/1.4940026", &
3737  "UT WOS:000368619100017", &
3738  "PM 26801027", &
3739  "ER"), &
3740  doi="10.1063/1.4940026")
3741 
3742  CALL add_reference(key=schuett2016, isi_record=s2a( &
3743  "TY CHAP", &
3744  "TI GPU-Accelerated Sparse Matrix-Matrix Multiplication for ", &
3745  " Linear Scaling Density Functional Theory", &
3746  "AU Schuett, Ole", &
3747  "AU Messmer, Peter", &
3748  "AU Hutter, Juerg", &
3749  "AU VandeVondele, Joost", &
3750  "VL John Wiley & Sons, Ltd", &
3751  "SN 9781118670712", &
3752  "UR https://doi.org/10.1002/9781118670712.ch8", &
3753  "DO 10.1002/9781118670712.ch8", &
3754  "BP 173", &
3755  "EP 190", &
3756  "SO Electronic Structure Calculations on Graphics Processing Units", &
3757  "PY 2016", &
3758  "ER "), &
3759  doi="10.1002/9781118670712.ch8")
3760 
3761  CALL add_reference(key=schran2020a, isi_record=s2a( &
3762  "PT J", &
3763  "AU Schran, C", &
3764  " Behler, J", &
3765  " Marx, D", &
3766  "TI Automated Fitting of Neural Network Potentials", &
3767  " at Coupled Cluster Accuracy: Protonated Water Clusters", &
3768  " as Testing Ground", &
3769  "SO Journal of Chemical Theory and Computation", &
3770  "PY 2020", &
3771  "VL 16", &
3772  "IS 1", &
3773  "ER"), &
3774  doi="10.1021/acs.jctc.9b00805")
3775 
3776  CALL add_reference(key=schran2020b, isi_record=s2a( &
3777  "PT J", &
3778  "AU Schran, C", &
3779  " Brezina, K", &
3780  " Marsalek, O", &
3781  "TI Committee neural network potentials control", &
3782  " generalization errors and enable active learning", &
3783  "SO JOURNAL OF CHEMICAL PHYSICS", &
3784  "PY 2020", &
3785  "VL 153", &
3786  "IS 10", &
3787  "ER"), &
3788  doi="10.1063/5.0016004")
3789 
3790  CALL add_reference(key=behler2007, isi_record=s2a( &
3791  "AU Behler, J", &
3792  " Parrinello, M", &
3793  "TI Generalized neural-network representation of high-dimensional potential-energy surfaces", &
3794  "SO PHYSICAL REVIEW LETTERS", &
3795  "PY 2007", &
3796  "VL 98", &
3797  "IS 14", &
3798  "AR 146401", &
3799  "ER"), &
3800  doi="10.1103/PhysRevLett.98.146401")
3801 
3802  CALL add_reference(key=behler2011, isi_record=s2a( &
3803  "AU Behler, J", &
3804  "TI Atom-centered symmetry functions for constructing high-dimensional neural network potentials ", &
3805  "SO JOURNAL OF CHEMICAL PHYSICS", &
3806  "PY 2011", &
3807  "VL 134", &
3808  "IS 7", &
3809  "ER"), &
3810  doi="10.1063/1.3553717")
3811 
3812  CALL add_reference(key=lu2004, isi_record=s2a( &
3813  "PT J", &
3814  "AU Lu, WC", &
3815  " Wang, CZ", &
3816  " Schmidt, MW", &
3817  " Bytautas, L", &
3818  " Ho, KM", &
3819  " Ruedenberg, K", &
3820  "AF Lu, WC", &
3821  " Wang, CZ", &
3822  " Schmidt, MW", &
3823  " Bytautas, L", &
3824  " Ho, KM", &
3825  " Ruedenberg, K", &
3826  "TI Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio", &
3827  " optimized molecular orbitals in terms of deformed atomic minimal-basis", &
3828  " orbitals", &
3829  "SO JOURNAL OF CHEMICAL PHYSICS", &
3830  "SN 0021-9606", &
3831  "EI 1089-7690", &
3832  "PD FEB 8", &
3833  "VL 120", &
3834  "IS 6", &
3835  "BP 2629", &
3836  "EP 2637", &
3837  "PY 2004"), &
3838  doi="10.1063/1.1638731")
3839  CALL add_reference(key=migliore2009, isi_record=s2a( &
3840  "AU Migliore, A", &
3841  "TI Full-electron calculation of effective electronic couplings and", &
3842  " excitation energies of charge transfer states: Application to hole", &
3843  " transfer in DNA pi-stacks", &
3844  "SO The Journal of Chemical Physics", &
3845  "PY 2009", &
3846  "VL 131", &
3847  "IS 11", &
3848  "ER"), &
3849  doi="10.1063/1.3232007")
3850 
3851  CALL add_reference(key=mavros2015, isi_record=s2a( &
3852  "AU Mavros, MG", &
3853  " Van Voorhis, T", &
3854  "TI Communication: CDFT-CI couplings can be unreliable when there ", &
3855  " is fractional charge transfer", &
3856  "SO The Journal of Chemical Physics", &
3857  "PY 2015", &
3858  "VL 143", &
3859  "IS 23", &
3860  "ER"), &
3861  doi="10.1063/1.4938103")
3862 
3863  CALL add_reference(key=becke1988b, isi_record=s2a( &
3864  "AU Becke, AD", &
3865  "TI A multicenter numerical integration scheme for polyatomic molecules", &
3866  "SO JOURNAL OF CHEMICAL PHYSICS", &
3867  "PY 1988", &
3868  "BP 2547", &
3869  "EP 2553", &
3870  "VL 88", &
3871  "IS 4", &
3872  "ER"), &
3873  doi="10.1063/1.454033")
3874 
3875  CALL add_reference(key=holmberg2017, isi_record=s2a( &
3876  "AU Holmberg, N", &
3877  " Laasonen, K", &
3878  "TI Efficient Constrained Density Functional Theory Implementation for ", &
3879  " Simulation of Condensed Phase Electron Transfer Reactions", &
3880  "SO Journal of Chemical Theory and Computation", &
3881  "PY 2017", &
3882  "VL 13", &
3883  "IS 2", &
3884  "ER"), &
3885  doi="10.1021/acs.jctc.6b01085")
3886 
3887  CALL add_reference(key=marek2014, isi_record=s2a( &
3888  "AU Marek, A", &
3889  " Blum, V", &
3890  " Johanni, R", &
3891  " Havu, V", &
3892  " Lang, B", &
3893  " Auckenthaler, T", &
3894  " Heinecke, A", &
3895  " Bungartz, H", &
3896  " Lederer, H", &
3897  "TI The ELPA library: scalable parallel eigenvalue solutions for", &
3898  " electronic structure ", &
3899  " theory and computational science", &
3900  "SO Journal of Physics: Condensed Matter", &
3901  "PY 2014", &
3902  "VL 26", &
3903  "IS 21", &
3904  "ER"), &
3905  doi="10.1088/0953-8984/26/21/213201")
3906 
3907  CALL add_reference(key=vanvoorhis2015, isi_record=s2a( &
3908  "AU VanVoorhis, T", &
3909  " Welborn, M", &
3910  " Chen, J", &
3911  " Wang, L", &
3912  "TI Why many semiempirical molecular orbital", &
3913  " fail for liquid water and how to fix them", &
3914  "SO Journal of Computational Chemistry", &
3915  "PY 2015", &
3916  "VL 36", &
3917  "IS 12", &
3918  "ER"), &
3919  doi="10.1002/jcc.23887")
3920 
3921  CALL add_reference(key=stoychev2016, isi_record=s2a( &
3922  "AU Stoychev, Georgi L.", &
3923  " Auer, Alexander A.", &
3924  " Neese, Frank", &
3925  "TI Automatic Generation of Auxiliary Basis Sets", &
3926  "SO Journal of Chemical Theory and Computation", &
3927  "PY 2017", &
3928  "VL 13", &
3929  "IS 2", &
3930  "BP 554", &
3931  "EP 562", &
3932  "ER"), &
3933  doi="10.1021/acs.jctc.6b01041")
3934 
3935  CALL add_reference(key=kondov2007, isi_record=s2a( &
3936  "AU Kondov, Ivan", &
3937  " Cizek, Martin", &
3938  " Benesch, Claudia", &
3939  " Wang, Haobin", &
3940  " Thoss, Michael", &
3941  "TI Quantum dynamics of photoinduced electron-transfer reactions in", &
3942  " dye-semiconductor systems: First-principles description and ", &
3943  " application to coumarin 343-TiO2", &
3944  "SO Journal of Physical Chemistry C", &
3945  "PY 2007", &
3946  "VL 111", &
3947  "IS 32", &
3948  "BP 11970", &
3949  "EP 11981", &
3950  "ER"), &
3951  doi="10.1021/jp072217m")
3952 
3953  CALL add_reference(key=futera2017, isi_record=s2a( &
3954  "AU Futera, Zdenek", &
3955  " Blumberger, Jochen", &
3956  "TI Electronic Couplings for Charge Transfer across Molecule/Metal and", &
3957  " Molecule/Semiconductor Interfaces: Performance of the Projector ", &
3958  " Operator-Based Diabatization Approach", &
3959  "SO Journal Physical Chemistry C", &
3960  "PY 2017", &
3961  "VL 121", &
3962  "IS 36", &
3963  "BP 19677", &
3964  "EP 19689", &
3965  "ER"), &
3966  doi="10.1021/acs.jpcc.7b06566")
3967 
3968  CALL add_reference(key=bailey2006, isi_record=s2a( &
3969  "PT J", &
3970  "AU Rocha, AR", &
3971  " Garcia-Suarez, VM", &
3972  " Bailey, S", &
3973  " Lambert, C", &
3974  " Ferrer, J", &
3975  " Sanvito, S", &
3976  "TI Spin and molecular electronics in atomically generated orbital landscapes", &
3977  "SO PHYSICAL REVIEW B", &
3978  "PY 2006", &
3979  "VL 73", &
3980  "AR 085414", &
3981  "ER"), &
3982  doi="10.1103/PhysRevB.73.085414")
3983 
3984  CALL add_reference(key=papior2017, isi_record=s2a( &
3985  "PT J", &
3986  "AU Papior, N", &
3987  " Lorente, N", &
3988  " Frederiksen, T", &
3989  " Garcia, A", &
3990  " Brandbyge, M", &
3991  "AF Papior, Nick", &
3992  " Lorente, Nicolas", &
3993  " Frederiksen, Thomas", &
3994  " Garcia, Alberto", &
3995  " Brandbyge, Mads", &
3996  "TI Improvements on non-equilibrium and transport Green function techniques", &
3997  "SO COMPUTER PHYSICS COMMUNICATIONS", &
3998  "PY 2017", &
3999  "VL 212", &
4000  "BP 8", &
4001  "EP 24", &
4002  "ER"), &
4003  doi="10.1016/j.cpc.2016.09.022")
4004 
4005  CALL add_reference(key=brieuc2016, isi_record=s2a( &
4006  "AU Brieuc, F", &
4007  " Dammak, H", &
4008  " Hayoun, M", &
4009  "TI Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
4010  "SO Journal of Chemical Theory and Computation", &
4011  "SN 1351-1359", &
4012  "PY 2016", &
4013  "VL 12", &
4014  "ER"), &
4015  doi="10.1021/acs.jctc.5b01146")
4016 
4017  CALL add_reference(key=huang2011, isi_record=s2a( &
4018  "AU Huang, C", &
4019  " Pavone, M", &
4020  " Carter, EA", &
4021  "TI Quantum mechanical embedding theory based on a unique"// &
4022  " embedding potential", &
4023  "SO Journal of Chemical Physics", &
4024  "AR 154110", &
4025  "PY 2011", &
4026  "VL 134", &
4027  "ER"), &
4028  doi="10.1063/1.3577516")
4029 
4030  CALL add_reference(key=heaton_burgess2007, isi_record=s2a( &
4031  "AU Heaton-Burgess, T.", &
4032  " Bulat, FA", &
4033  " Yang, WT", &
4034  "TI Optimized effective potentials in finite basis sets", &
4035  "SO PHYSICAL REVIEW LETTERS", &
4036  "PY 2007", &
4037  "VL 98", &
4038  "IS 25", &
4039  "AR 256401 ", &
4040  "ER"), &
4041  doi="10.1103/PhysRevLett.98.256401")
4042 
4043  CALL add_reference(key=scheiber2018, isi_record=s2a( &
4044  "AU Scheiber, H", &
4045  " Shi, Y", &
4046  " Khaliullin, RZ", &
4047  "AF Scheiber, Hayden", &
4048  " Shi, Yifei", &
4049  " Khaliullin, Rustam Z.", &
4050  "TI Compact orbitals enable low-cost linear-scaling ab initio", &
4051  " molecular dynamics for weakly-interacting systems", &
4052  "SO The Journal of Chemical Physics", &
4053  "PD JUN 21", &
4054  "PY 2018", &
4055  "VL 148", &
4056  "AR 231103", &
4057  "DI 10.1063/1.5029939", &
4058  "ER"), &
4059  doi="10.1063/1.5029939")
4060 
4061  CALL add_reference(key=schuett2018, isi_record=s2a( &
4062  "AU Schuett, O", &
4063  " VandeVondele, J", &
4064  "AF Schuett, Ole", &
4065  " VandeVondele, Joost", &
4066  "TI Machine Learning Adaptive Basis Sets for Efficient Large Scale", &
4067  " Density Functional Theory Simulation", &
4068  "SO Journal of Chemical Theory and Computation", &
4069  "SN 1549-9618", &
4070  "PY 2018", &
4071  "VL 14", &
4072  "DI 10.1021/acs.jctc.8b00378", &
4073  "ER"), &
4074  doi="10.1021/acs.jctc.8b00378")
4075 
4076  CALL add_reference(key=holmberg2018, isi_record=s2a( &
4077  "AU Holmberg, Nico", &
4078  " Laasonen, Kari", &
4079  "AF Holmberg, Nico", &
4080  " Laasonen, Kari", &
4081  "TI Diabatic model for electrochemical hydrogen evolution based on", &
4082  " constrained DFT", &
4083  " configuration interaction", &
4084  "SO The Journal of Chemical Physics", &
4085  "SN 0021-9606", &
4086  "PY 2018", &
4087  "VL 149", &
4088  "IS 10", &
4089  "AR 104702", &
4090  "DI 10.1063/1.5038959", &
4091  "ER"), &
4092  doi="10.1063/1.5038959")
4093 
4094  CALL add_reference(key=togo2018, isi_record=s2a( &
4095  "AU Togo, Atsushi", &
4096  " Tanaka, Isao", &
4097  "AF Togo, Atsushi", &
4098  " Tanaka, Isao", &
4099  "TI Spglib : a software library for crystal symmetry search", &
4100  "SO arXiv", &
4101  "PY 2018", &
4102  "AR 1808.01590 ", &
4103  "ER"), &
4104  doi="xxx")
4105 
4106  CALL add_reference(key=staub2019, isi_record=s2a( &
4107  "AU Staub, R", &
4108  " Iannuzzi, M", &
4109  " Khaliullin, RZ", &
4110  " Steinmann, SN", &
4111  "AF Staub, Ruben", &
4112  " Iannuzzi, Marcella", &
4113  " Khaliullin, Rustam Z.", &
4114  " Steinmann, Stephan N.", &
4115  "TI Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions", &
4116  " by Block Localized Wave Functions", &
4117  "SO Journal of Chemical Theory and Computation", &
4118  "SN 1549-9618", &
4119  "PY 2019", &
4120  "VL 15", &
4121  "DI 10.1021/acs.jctc.8b00957", &
4122  "ER"), &
4123  doi="10.1021/acs.jctc.8b00957")
4124 
4125  CALL add_reference(key=clabaut2020, isi_record=s2a( &
4126  "AU Clabaut, P", &
4127  " Fleurat-Lessard, P", &
4128  " Michel, C", &
4129  " Steinmann, SN", &
4130  "AF Clabaut, P", &
4131  " Fleurat-Lessard, P", &
4132  " Michel, C", &
4133  " Steinmann, SN", &
4134  "TI Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
4135  "SO Journal of Chemical Theory and Computation", &
4136  "SN None", &
4137  "PY 2020", &
4138  "VL None", &
4139  "DI 10.1021/acs.jctc.0c00091", &
4140  "ER"), &
4141  doi="10.1021/acs.jctc.0c00091")
4142 
4143  CALL add_reference(key=clabaut2021, isi_record=s2a( &
4144  "AU Clabaut, P", &
4145  "AF Clabaut, P", &
4146  "TI Ph.D. Solvation and adsorptions at the solid/water interface : Developments and applications", &
4147  "SO ", &
4148  "SN None", &
4149  "PY 2021", &
4150  "VL None", &
4151  "DI None", &
4152  "ER"), &
4153  doi="None")
4154 
4155  CALL add_reference(key=richters2018, isi_record=s2a( &
4156  "AU Richters, D", &
4157  " Lass, M", &
4158  " Walther, A", &
4159  " Plessl, C", &
4160  " Kuehne, T D", &
4161  "TI A General Algorithm to Calculate the Inverse Principal p-th Root of ", &
4162  " Symmetric Positive Definite Matrices", &
4163  "SO Communications in Computational Physics", &
4164  "SN 1991-7120", &
4165  "J9 J COMPUT CHEM", &
4166  "JI Commun. Comput. Phys.", &
4167  "PD OCT", &
4168  "PY 2018", &
4169  "VL 25", &
4170  "IS 2", &
4171  "BP 564", &
4172  "EP 585", &
4173  "ER"), &
4174  doi="10.4208/cicp.OA-2018-0053")
4175 
4176  CALL add_reference(key=kruse2012, isi_record=s2a( &
4177  "AU Kruse,Holger", &
4178  " Grimme,Stefan", &
4179  "AF Kruse,Holger", &
4180  " Grimme,Stefan", &
4181  "TI A geometrical correction for the inter- and intra-molecular", &
4182  " basis set superposition error in Hartree-Fock and density functional", &
4183  " theory calculations for large systems", &
4184  "SO The Journal of Chemical Physics", &
4185  "SN 0021-9606", &
4186  "PY 2012", &
4187  "VL 136", &
4188  "IS 15", &
4189  "AR 154101", &
4190  "DI 10.1063/1.3700154", &
4191  "ER"), &
4192  doi="10.1063/1.3700154")
4193 
4194  CALL add_reference(key=ren2011, isi_record=s2a( &
4195  "AU Ren,Xinguo", &
4196  " Tkatchenko,Aleksandre", &
4197  " Rinke,Patrick", &
4198  " Scheffler,Matthias", &
4199  "TI Beyond the Random-Phase Approximation for the Electron Correlation Energy: ", &
4200  " The Importance of Single Excitations", &
4201  "SO PHYSICAL REVIEW LETTERS", &
4202  "PY 2011", &
4203  "VL 106", &
4204  "IS 15", &
4205  "BP 153003", &
4206  "ER"), &
4207  doi="10.1103/PhysRevLett.106.153003")
4208 
4209  CALL add_reference(key=ren2013, isi_record=s2a( &
4210  "AU Ren,Xinguo", &
4211  " Rinke,Patrick", &
4212  " Scuseria,Gustavo", &
4213  " Scheffler,Matthias", &
4214  "TI Renormalized second-order perturbation theory for the ", &
4215  " electron correlation energy: Concept, implementation, and benchmarks", &
4216  "SO PHYSICAL REVIEW B", &
4217  "PY 2013", &
4218  "VL 88", &
4219  "IS 3", &
4220  "BP 035120", &
4221  "ER"), &
4222  doi="10.1103/PhysRevB.88.035120")
4223 
4224  CALL add_reference(key=martin2003, isi_record=s2a( &
4225  "AU Martin,Richard L.", &
4226  "AF Martin,Richard L.Holger", &
4227  "TI Natural transition orbitals", &
4228  "SO The Journal of Chemical Physics", &
4229  "PY 2003", &
4230  "VL 118", &
4231  "IS 11", &
4232  "BP 4775", &
4233  "EP 4777", &
4234  "DI 10.1063/1.1558471", &
4235  "ER"), &
4236  doi="10.1063/1.1558471")
4237 
4238  CALL add_reference(key=cohen2000, isi_record=s2a( &
4239  "AU Cohen, Morrel H.", &
4240  " Frydel, Derek", &
4241  " Burke, Kieron", &
4242  " Engel, Eberhard", &
4243  "AF Cohen, Morrel H.", &
4244  " Frydel, Derek", &
4245  " Burke, Kieron", &
4246  " Engel, Eberhard", &
4247  "TI Total energy density as an interpretative tool", &
4248  "SO The Journal of Chemical Physics", &
4249  "PY 2000", &
4250  "VL 113", &
4251  "BP 2990", &
4252  "DI 10.1063/1.1286805", &
4253  "ER"), &
4254  doi="10.1063/1.1286805")
4255 
4256  CALL add_reference(key=rogers2002, isi_record=s2a( &
4257  "AU Rogers, Christopher L.", &
4258  " Rappe, Andrew M.", &
4259  "TI Geometric formulation of quantum stress fields", &
4260  "SO PHYSICAL REVIEW B", &
4261  "DT Article", &
4262  "PY 2002", &
4263  "VL 65", &
4264  "AR 224117", &
4265  "DI 10.1103/PhysRevB.65.224117", &
4266  "ER"), &
4267  doi="10.1103/PhysRevB.65.224117")
4268 
4269  CALL add_reference(key=cohen2000, isi_record=s2a( &
4270  "AU Cohen, Morrel H.", &
4271  " Frydel, Derek", &
4272  " Burke, Kieron", &
4273  " Engel, Eberhard", &
4274  "AF Cohen, Morrel H.", &
4275  " Frydel, Derek", &
4276  " Burke, Kieron", &
4277  " Engel, Eberhard", &
4278  "TI Total energy density as an interpretative tool", &
4279  "SO The Journal of Chemical Physics", &
4280  "PY 2000", &
4281  "VL 113", &
4282  "BP 2990", &
4283  "DI 10.1063/1.1286805", &
4284  "ER"), &
4285  doi="10.1063/1.1286805")
4286 
4287  CALL add_reference(key=rogers2002, isi_record=s2a( &
4288  "AU Rogers, Christopher L.", &
4289  " Rappe, Andrew M.", &
4290  "TI Geometric formulation of quantum stress fields", &
4291  "SO PHYSICAL REVIEW B", &
4292  "DT Article", &
4293  "PY 2002", &
4294  "VL 65", &
4295  "AR 224117", &
4296  "DI 10.1103/PhysRevB.65.224117", &
4297  "ER"), &
4298  doi="10.1103/PhysRevB.65.224117")
4299 
4300  CALL add_reference(key=cohen2000, isi_record=s2a( &
4301  "AU Cohen, Morrel H.", &
4302  " Frydel, Derek", &
4303  " Burke, Kieron", &
4304  " Engel, Eberhard", &
4305  "AF Cohen, Morrel H.", &
4306  " Frydel, Derek", &
4307  " Burke, Kieron", &
4308  " Engel, Eberhard", &
4309  "TI Total energy density as an interpretative tool", &
4310  "SO The Journal of Chemical Physics", &
4311  "PY 2000", &
4312  "VL 113", &
4313  "BP 2990", &
4314  "DI 10.1063/1.1286805", &
4315  "ER"), &
4316  doi="10.1063/1.1286805")
4317 
4318  CALL add_reference(key=rogers2002, isi_record=s2a( &
4319  "AU Rogers, Christopher L.", &
4320  " Rappe, Andrew M.", &
4321  "TI Geometric formulation of quantum stress fields", &
4322  "SO PHYSICAL REVIEW B", &
4323  "DT Article", &
4324  "PY 2002", &
4325  "VL 65", &
4326  "AR 224117", &
4327  "DI 10.1103/PhysRevB.65.224117", &
4328  "ER"), &
4329  doi="10.1103/PhysRevB.65.224117")
4330 
4331  CALL add_reference(key=filippetti2000, isi_record=s2a( &
4332  "AU Filippetti, Alessio", &
4333  " Fiorentini, Vincenzo", &
4334  "TI Theory and applications of the stress density", &
4335  "SO PHYSICAL REVIEW B", &
4336  "DT Article", &
4337  "PY 2000", &
4338  "VL 61", &
4339  "BP 8433", &
4340  "ER"), &
4341  doi="10.1103/PhysRevB.61.8433")
4342 
4343  CALL add_reference(key=limpanuparb2011, isi_record=s2a( &
4344  "AU Limpanuparb, Taweetham", &
4345  " Gill, Peter M. W.", &
4346  "TI Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
4347  "SO Journal of Chemical Theory and Computation", &
4348  "DT Article", &
4349  "PY 2011", &
4350  "VL 7", &
4351  "JO J. Chem. Theory Comput.", &
4352  "SP 2353", &
4353  "EP 2357", &
4354  "VL 7", &
4355  "IS 8", &
4356  "PB American Chemical Society", &
4357  "SN 1549-9618", &
4358  "ER"), &
4359  doi="10.1021/ct200305n")
4360 
4361  CALL add_reference(key=yin2017, isi_record=s2a( &
4362  "AU Yin, Wen-Jin", &
4363  " Krack, Matthias", &
4364  " Li, Xibo", &
4365  " Chen, Li-Zhen", &
4366  " Liu, Li-Min", &
4367  "TI Periodic continuum solvation model integrated with first-principles", &
4368  " calculations for solid surfaces", &
4369  "SO Prog. Nat. Sci.", &
4370  "PY 2017", &
4371  "VL 27", &
4372  "IS 2", &
4373  "BP 283", &
4374  "EP 288", &
4375  "ER"), &
4376  doi="10.1016/j.pnsc.2017.03.003")
4377 
4378  CALL add_reference(key=goerigk2017, isi_record=s2a( &
4379  "TY JOUR", &
4380  "TI A look at the density functional theory zoo with the advanced GMTKN55 database ", &
4381  " for general main group thermochemistry, kinetics and noncovalent interactions", &
4382  "AU Goerigk, Lars", &
4383  " Hansen, Andreas", &
4384  " Bauer, Christoph", &
4385  " Ehrlich, Stephan", &
4386  " Najibi, Asim", &
4387  " Grimme, Stefan", &
4388  "PY 2017", &
4389  "SP 32184", &
4390  "EP 32215", &
4391  "JF Physical Chemistry Chemical Physics", &
4392  "JO Phys. Chem. Chem. Phys.", &
4393  "VL 19", &
4394  "IS 48", &
4395  "PB The Royal Society of Chemistry", &
4396  "SN 1463-9076", &
4397  "DO 10.1039/C7CP04913G", &
4398  "M3 10.1039/C7CP04913G", &
4399  "UR - http://dx.doi.org/10.1039/C7CP04913G", &
4400  "ER"), &
4401  doi="10.1039/C7CP04913G")
4402 
4403  CALL add_reference(key=wilhelm2016a, isi_record=s2a( &
4404  "PT J", &
4405  "AU Wilhelm, J", &
4406  " Del Ben, M", &
4407  " Hutter, J", &
4408  "AF Wilhelm, Jan", &
4409  " Del Ben, Mauro", &
4410  " Hutter, Juerg", &
4411  "TI GW in the Gaussian and plane waves scheme with application to linear acenes", &
4412  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
4413  "PD FEB", &
4414  "BP 3623", &
4415  "EP 3635", &
4416  "PY 2016", &
4417  "VL 12", &
4418  "DI 10.1021/acs.jctc.6b00380", &
4419  "ER"), &
4420  doi="10.1021/acs.jctc.6b00380")
4421 
4422  CALL add_reference(key=wilhelm2016b, isi_record=s2a( &
4423  "PT J", &
4424  "AU Wilhelm, J", &
4425  " Seewald, P", &
4426  " Del Ben, M", &
4427  " Hutter, J", &
4428  "AF Wilhelm, Jan", &
4429  " Seewald, Patrick", &
4430  " Del Ben, Mauro", &
4431  " Hutter, Juerg", &
4432  "TI Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
4433  "Energy Calculations Using a Gaussian Basis", &
4434  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
4435  "PD FEB", &
4436  "BP 5851", &
4437  "EP 5859", &
4438  "PY 2016", &
4439  "VL 12", &
4440  "DI 10.1021/acs.jctc.6b00840", &
4441  "ER"), &
4442  doi="10.1021/acs.jctc.6b00840")
4443 
4444  CALL add_reference(key=wilhelm2017, isi_record=s2a( &
4445  "PT J", &
4446  "AU Wilhelm, J", &
4447  " Hutter, J", &
4448  "AF Wilhelm, Jan", &
4449  " Hutter, Juerg", &
4450  "TI Periodic GW calculations in the Gaussian and plane-waves scheme", &
4451  "SO PHYSICAL REVIEW B", &
4452  "PD FEB", &
4453  "BP 235123", &
4454  "PY 2017", &
4455  "VL 95", &
4456  "DI 10.1103/PhysRevB.95.235123", &
4457  "ER"), &
4458  doi="10.1103/PhysRevB.95.235123")
4459 
4460  CALL add_reference(key=wilhelm2018, isi_record=s2a( &
4461  "PT J", &
4462  "AU Wilhelm, J", &
4463  " Golze, D", &
4464  " Talirz, L", &
4465  " Hutter, J", &
4466  " Pignedoli, CA", &
4467  "AF Wilhelm, Jan", &
4468  " Golze, Dorothea", &
4469  " Talirz, Leopold", &
4470  " Hutter, Juerg", &
4471  " Pignedoli, Carlo A.", &
4472  "TI Toward GW calculations on thousands of atoms", &
4473  "SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS", &
4474  "PD FEB", &
4475  "BP 306", &
4476  "EP 312", &
4477  "PY 2018", &
4478  "VL 9", &
4479  "DI 10.1021/acs.jpclett.7b02740", &
4480  "ER"), &
4481  doi="10.1021/acs.jpclett.7b02740")
4482 
4483  CALL add_reference(key=wilhelm2021, isi_record=s2a( &
4484  "PT J", &
4485  "AU Wilhelm, J", &
4486  " Seewald, P", &
4487  " Golze, D", &
4488  "AF Wilhelm, Jan", &
4489  " Seewald, Patrick", &
4490  " Golze, Dorothea", &
4491  "TI Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
4492  "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
4493  "PD FEB", &
4494  "BP 1662", &
4495  "EP 1677", &
4496  "PY 2021", &
4497  "VL 9", &
4498  "DI 10.1021/acs.jctc.0c01282", &
4499  "ER"), &
4500  doi="10.1021/acs.jctc.0c01282")
4501 
4502  CALL add_reference(key=lass2018, isi_record=s2a( &
4503  "PT C", &
4504  "AU Lass, M", &
4505  " Mohr, S", &
4506  " Wiebeler, H", &
4507  " Kuehne, TD", &
4508  " Plessl, C", &
4509  "TI A Massively Parallel Algorithm for the Approximate Calculation of ", &
4510  " Inverse P-Th Roots of Large Sparse Matrices", &
4511  "SO Proceedings of the Platform for Advanced Scientific Computing (PASC)", &
4512  " Conference", &
4513  "PY 2018", &
4514  "DI 10.1145/3218176.3218231", &
4515  "PI New York, NY, USA", &
4516  "ER"), &
4517  doi="10.1145/3218176.3218231")
4518 
4519  CALL add_reference(key=cp2kqs2020, isi_record=s2a( &
4520  "TY JOUR", &
4521  "PT J", &
4522  "AU Kuehne,Thomas D.", &
4523  " Iannuzzi,Marcella", &
4524  " Del Ben,Mauro", &
4525  " Rybkin,Vladimir V.", &
4526  " Seewald,Patrick", &
4527  " Stein,Frederick", &
4528  " Laino,Teodoro", &
4529  " Khaliullin,Rustam Z.", &
4530  " Schuett,Ole", &
4531  " Schiffmann,Florian", &
4532  " Golze,Dorothea", &
4533  " Wilhelm,Jan", &
4534  " Chulkov,Sergey", &
4535  " Bani-Hashemian,Mohammad Hossein", &
4536  " Weber,Valery", &
4537  " Borstnik,Urban", &
4538  " Taillefumier,Mathieu", &
4539  " Jakobovits,Alice Shoshana", &
4540  " Lazzaro,Alfio", &
4541  " Pabst,Hans", &
4542  " Mueller,Tiziano", &
4543  " Schade,Robert", &
4544  " Guidon,Manuel", &
4545  " Andermatt,Samuel", &
4546  " Holmberg,Nico", &
4547  " Schenter,Gregory K.", &
4548  " Hehn,Anna", &
4549  " Bussy,Augustin", &
4550  " Belleflamme,Fabian", &
4551  " Tabacchi,Gloria", &
4552  " Gloess,Andreas", &
4553  " Lass,Michael", &
4554  " Bethune,Iain", &
4555  " Mundy,Christopher J.", &
4556  " Plessl,Christian", &
4557  " Watkins,Matt", &
4558  " VandeVondele,Joost", &
4559  " Krack,Matthias", &
4560  " Hutter,Juerg", &
4561  "TI CP2K: An electronic structure and molecular dynamics software package - ", &
4562  " Quickstep: Efficient and accurate electronic structure calculations", &
4563  "SO The Journal of Chemical Physics", &
4564  "JF The Journal of Chemical Physics", &
4565  "JO J. Chem. Phys.", &
4566  "SN 0021-9606", &
4567  "IS 19", &
4568  "PY 2020", &
4569  "VL 152", &
4570  "SP 194103", &
4571  "DI 10.1063/5.0007045", &
4572  "PB American Institute of Physics", &
4573  "ER"), &
4574  doi="10.1063/5.0007045")
4575 
4576  CALL add_reference(key=rycroft2009, isi_record=s2a( &
4577  "TY JOUR", &
4578  "PT J", &
4579  "AU Rycroft, Chris H", &
4580  "TI VORO++: A three-dimensional Voronoi cell library in C++", &
4581  "SO Chaos: An Interdisciplinary Journal of Nonlinear Science", &
4582  "JF Chaos: An Interdisciplinary Journal of Nonlinear Science", &
4583  "JO Chaos", &
4584  "SN 1054-1500", &
4585  "IS 4", &
4586  "PY 2009", &
4587  "VL 19", &
4588  "SP 041111", &
4589  "DI 10.1063/1.3215722", &
4590  "PB American Institute of Physics", &
4591  "ER"), &
4592  doi="10.1063/1.3215722")
4593 
4594  CALL add_reference(key=thomas2015, isi_record=s2a( &
4595  "TY JOUR", &
4596  "PT J", &
4597  "AU Thomas, Martin", &
4598  " Brehm, Martin", &
4599  " Kirchner, Barbara", &
4600  "TI Voronoi dipole moments for the simulation of bulk phase vibrational", &
4601  " spectra", &
4602  "SO Physical Chemistry Chemical Physics", &
4603  "JF Physical Chemistry Chemical Physics", &
4604  "JO Phys. Chem. Chem. Phys.", &
4605  "SN 1463-9076", &
4606  "IS 5", &
4607  "PY 2015", &
4608  "VL 17", &
4609  "SP 3207", &
4610  "EP 3213", &
4611  "DI 10.1039/C4CP05272B", &
4612  "PB The Royal Society of Chemistry", &
4613  "ER"), &
4614  doi="10.1039/C4CP05272B")
4615 
4616  CALL add_reference(key=brehm2018, isi_record=s2a( &
4617  "TY JOUR", &
4618  "PT J", &
4619  "AU Brehm, Martin", &
4620  " Thomas, Martin", &
4621  "TI An Efficient Lossless Compression Algorithm for Trajectories of Atom", &
4622  " Positions and Volumetric Data", &
4623  "SO Journal of Chemical Information and Modeling", &
4624  "JF Journal of Chemical Information and Modeling", &
4625  "JO J. Chem. Inf. Model.", &
4626  "SN 1549-9596", &
4627  "IS 10", &
4628  "PY 2018", &
4629  "VL 58", &
4630  "SP 2092", &
4631  "EP 2107", &
4632  "DI 10.1021/acs.jcim.8b00501", &
4633  "PB American Chemical Society", &
4634  "ER"), &
4635  doi="10.1021/acs.jcim.8b00501")
4636 
4637  CALL add_reference(key=brehm2020, isi_record=s2a( &
4638  "TY JOUR", &
4639  "PT J", &
4640  "AU Brehm, Martin", &
4641  " Thomas, Martin", &
4642  " Gehrke, Sascha", &
4643  " Kirchner, Barbara", &
4644  "TI TRAVIS - A free analyzer for trajectories from molecular simulation", &
4645  "SO The Journal of Chemical Physics", &
4646  "JF The Journal of Chemical Physics", &
4647  "JO J. Chem. Phys.", &
4648  "SN 0021-9606", &
4649  "IS 16", &
4650  "PY 2020", &
4651  "VL 152", &
4652  "SP 164105", &
4653  "DI 10.1063/5.0005078", &
4654  "PB American Institute of Physics", &
4655  "ER"), &
4656  doi="10.1063/5.0005078")
4657 
4658  CALL add_reference(key=shigeta2001, isi_record=s2a( &
4659  "AU Y. Shigeta", &
4660  " A. M. Ferreira", &
4661  " V. G. Zakrzewski", &
4662  " J. V. Ortiz", &
4663  –"TI Electron propagator calculations with KohnSham reference states", &
4664  "SO International Journal of Quantum Chemistry", &
4665  "PY 2001", &
4666  "VL 85", &
4667  "IS 4-5", &
4668  "ER"), &
4669  doi="10.1002/qua.1543")
4670 
4671  CALL add_reference(key=bussy2021a, isi_record=s2a( &
4672  "TI Efficient and low-scaling linear-response time-dependent density ", &
4673  " functional theory implementation for core-level spectroscopy of ", &
4674  " large and periodic systems", &
4675  "AU Bussy, Augustin", &
4676  " Hutter, Juerg", &
4677  "PY 2021", &
4678  "BP 4736", &
4679  "EP 4746", &
4680  "JF Physical Chemistry Chemical Physics", &
4681  "SO Phys. Chem. Chem. Phys.", &
4682  "VL 23", &
4683  "IS 8", &
4684  "PB The Royal Society of Chemistry", &
4685  "DI 10.1039/D0CP06164F ", &
4686  "ER"), &
4687  doi="10.1039/D0CP06164F")
4688 
4689  CALL add_reference(key=bussy2021b, isi_record=s2a( &
4690  "TI First-principles correction scheme for linear-response time-dependent ", &
4691  " density functional theory calculations of core electronic states", &
4692  "AU Bussy, Augustin", &
4693  " Hutter, Juerg", &
4694  "PY 2021", &
4695  "SP 034108", &
4696  "JF The Journal of Chemical Physics", &
4697  "SO J. Chem. Phys.", &
4698  "VL 155", &
4699  "IS 3", &
4700  "PB American Institute of Physics", &
4701  "DI 10.1063/5.0058124 ", &
4702  "ER"), &
4703  doi="10.1063/5.0058124")
4704 
4705  CALL add_reference(key=bussy2023, isi_record=s2a( &
4706  "TI Sparse tensor based nuclear gradients for periodic Hartree-Fock ", &
4707  " and low-scaling correlated wave function methods in the CP2K software ", &
4708  " package: A massively parallel and GPU accelerated implementation.", &
4709  "AU Bussy, Augustin", &
4710  " Schuett, Ole", &
4711  " Hutter, Juerg", &
4712  "PY 2023", &
4713  "SP 164109", &
4714  "JF The Journal of Chemical Physics", &
4715  "SO J. Chem. Phys.", &
4716  "VL 158", &
4717  "IS 16", &
4718  "PB American Institute of Physics", &
4719  "DI 10.1063/5.0144493 ", &
4720  "ER"), &
4721  doi="10.1063/5.0144493")
4722 
4723  CALL add_reference(key=heinecke2016, isi_record=s2a( &
4724  "PT S", &
4725  "AU Heinecke, A", &
4726  " Henry, G", &
4727  " Hutchinson, M", &
4728  " Pabst, H", &
4729  "TI LIBXSMM: Accelerating Small Matrix Multiplications", &
4730  " by Runtime Code Generation", &
4731  "CT SC'16: International Conference for High Performance Computing,", &
4732  " Networking, Storage, and Analysis", &
4733  "SO Proceedings of Intl. Supercomputing Conference", &
4734  "CL Salt Lake City, UT, USA", &
4735  "PU IEEE", &
4736  "EI 2167-4337", &
4737  "UT 16757864", &
4738  "PY 2016", &
4739  "BP 981", &
4740  "EP 991", &
4741  "DI 10.1109/SC.2016.83", &
4742  "ER"), &
4743  doi="10.1109/SC.2016.83")
4744 
4745  CALL add_reference(key=brehm2021, isi_record=s2a( &
4746  "TY JOUR", &
4747  "PT J", &
4748  "AU Brehm, Martin", &
4749  " Thomas, Martin", &
4750  "TI Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi", &
4751  " Tessellation of Bulk Phase Simulations", &
4752  "SO Molecules", &
4753  "JF Molecules", &
4754  "JO Molecules", &
4755  "SN 1420-3049", &
4756  "IS 7", &
4757  "PY 2021", &
4758  "VL 26", &
4759  "SP 1875", &
4760  "DI 10.3390/molecules26071875", &
4761  "PB MDPI", &
4762  "ER"), &
4763  doi="10.3390/molecules26071875")
4764 
4765  CALL add_reference(key=ditler2021, isi_record=s2a( &
4766  "TY JOUR", &
4767  "PT J", &
4768  "AU Ditler, Edward", &
4769  " Kumar, Chandan", &
4770  " Luber, Sandra", &
4771  "TI Analytic calculation and analysis of atomic polar tensors", &
4772  " for molecules and materials using the Gaussian and plane waves approach", &
4773  "SO The Journal of Chemical Physics", &
4774  "PY 2021", &
4775  "VL 154", &
4776  "AR 104121", &
4777  "DI 10.1063/5.0041056", &
4778  "ER"), &
4779  doi="10.1063/5.0041056")
4780 
4781  CALL add_reference(key=ditler2022, isi_record=s2a( &
4782  "TY JOUR", &
4783  "PT J", &
4784  "AU Ditler, Edward", &
4785  " Zimmermann, Tomas", &
4786  " Kumar, Chandan", &
4787  " Luber, Sandra", &
4788  "TI Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation", &
4789  " Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
4790  "SO The Journal of Chemical Theory and Computation", &
4791  "PY 2022", &
4792  "VL 18", &
4793  "BP 2448", &
4794  "EP 2461", &
4795  "DI 10.1021/acs.jctc.2c00006", &
4796  "ER"), &
4797  doi="10.1021/acs.jctc.2c00006")
4798 
4799  CALL add_reference(key=mattiat2019, isi_record=s2a( &
4800  "TY JOUR", &
4801  "PT J", &
4802  "AU Mattiat, Johann", &
4803  " Luber, Sandra", &
4804  "TI Vibrational (resonance) Raman optical activity with real time time dependent", &
4805  " density functional theory", &
4806  "SO The Journal of Chemical Physics", &
4807  "PY 2019", &
4808  "VL 151", &
4809  "AR 234110", &
4810  "DI 10.1063/1.5132294", &
4811  "ER"), &
4812  doi="10.1063/1.5132294")
4813 
4814  CALL add_reference(key=mattiat2022, isi_record=s2a( &
4815  "TY JOUR", &
4816  "PT J", &
4817  "AU Mattiat, Johann", &
4818  " Luber, Sandra", &
4819  "TI Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of", &
4820  " Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent", &
4821  " Density Functional Theory", &
4822  "SO The Journal of Chemical Theory and Computation", &
4823  "PY 2022", &
4824  "VL 18", &
4825  "BP 5513", &
4826  "EP 5526", &
4827  "DI 10.1021/acs.jctc.2c00644", &
4828  "ER"), &
4829  doi="10.1021/acs.jctc.2c00644")
4830 
4831  CALL add_reference(key=belleflamme2023, isi_record=s2a( &
4832  "TY JOUR", &
4833  "PT J", &
4834  "AU Belleflamme, Fabian", &
4835  " Hehn, Anna", &
4836  " Iannuzzi, Marcella", &
4837  " Hutter, Juerg", &
4838  "TI A variational formulation of the Harris functional as a correction", &
4839  –" to approximate KohnSham density functional theory", &
4840  "SO The Journal of Chemical Physics", &
4841  "PY 2023", &
4842  "VL 158", &
4843  "AR 054111", &
4844  "DI 10.1063/5.0122671", &
4845  "ER"), &
4846  doi="10.1063/5.0122671")
4847 
4848  CALL add_reference(key=knizia2013, isi_record=s2a( &
4849  "TY JOUR", &
4850  "PT J", &
4851  "AU Knizia Gerald", &
4852  "TI Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum", &
4853  " Theory and Chemical Concepts", &
4854  "SO Journal of Chemical Theory and Computation", &
4855  "PY 2013", &
4856  "VL 9", &
4857  "BP 4834", &
4858  "EP 4843", &
4859  "DI 10.1021/ct400687b", &
4860  "ER"), &
4861  doi="10.1021/ct400687b")
4862 
4863  CALL add_reference(key=musaelian2023, isi_record=s2a( &
4864  "TY JOUR", &
4865  "PT J", &
4866  "AU Musaelian, A", &
4867  " Batzner, S", &
4868  " Johansson, A", &
4869  " Sun, L", &
4870  " Owen, CJ", &
4871  " Kornbluth, M", &
4872  " Kozinsky, B", &
4873  "TI Learning local equivariant representations for large-scale", &
4874  " atomistic dynamics", &
4875  "SO Nature Communications", &
4876  "PY 2023", &
4877  "VL 14", &
4878  "AR 579", &
4879  "ER"), &
4880  doi="10.1038/s41467-023-36329-y")
4881 
4882  CALL add_reference(key=eriksen2020, isi_record=s2a( &
4883  "TY JOUR", &
4884  "PT J", &
4885  "AU Eriksen, JJ", &
4886  "TI Mean-Field density matrix decompositions", &
4887  "SO The Journal of Chemical Physics", &
4888  "PY 2020", &
4889  "VL 153", &
4890  "AR 214109", &
4891  "ER"), &
4892  doi="10.1063/5.0030764")
4893 
4894  CALL add_reference(key=graml2024, isi_record=s2a( &
4895  "AU Graml, Maximilian", &
4896  " Zollner, Klaus", &
4897  óé" Hernangmez-Prez, Daniel", &
4898  " Faria Junior, Paulo Eduardo", &
4899  " Wilhelm, Jan", &
4900  "TI Low-scaling GW algorithm applied to twisted transition-metal ", &
4901  " dichalcogenide heterobilayers", &
4902  "SO Journal of Chemical Theory and Computation", &
4903  "PY 2024", &
4904  "ER"), &
4905  doi="10.1021/acs.jctc.3c01230")
4906 
4907  CALL add_reference(key=wang2018, isi_record=s2a( &
4908  "TY JOUR", &
4909  "PT J", &
4910  "AU Wang, Han", &
4911  " Zhang, Linfeng", &
4912  " Han, Jiequn", &
4913  " E, Weinan", &
4914  "TI DeePMD-kit: A Deep Learning Package for Many-body", &
4915  " Potential Energy Representation and Molecular Dynamics", &
4916  "SO Computer Physics Communications", &
4917  "JF Computer Physics Communications", &
4918  "JO Computer Physics Communications", &
4919  "SN 178-184", &
4920  "IS 7", &
4921  "PY 2018", &
4922  "VL 228", &
4923  "DI 10.1016/j.cpc.2018.03.016", &
4924  "ER"), &
4925  doi="10.1016/j.cpc.2018.03.016")
4926 
4927  CALL add_reference(key=zeng2023, isi_record=s2a( &
4928  "TY JOUR", &
4929  "PT J", &
4930  "AU Zeng, Jinzhe", &
4931  " Zhang, Duo", &
4932  " Lu, Denghui", &
4933  " Mo, Pinghui", &
4934  " Li, Zeyu", &
4935  " Chen, Yixiao", &
4936  á" Rynik, Marin", &
4937  " Huang, Li'ang", &
4938  " Li, Ziyao", &
4939  " Shi, Shaochen", &
4940  " Wang, Yingze", &
4941  " Ye, Haotian", &
4942  " Tuo, Ping", &
4943  " Yang, Jiabin", &
4944  " Ding, Ye", &
4945  " Li, Yifan", &
4946  " Tisi, Davide", &
4947  " Zeng, Qiyu", &
4948  " Bao, Han", &
4949  " Xia, Yu", &
4950  " Huang, Jiameng", &
4951  " Muraoka, Koki", &
4952  " Wang, Yibo", &
4953  " Chang, Junhan", &
4954  " Yuan, Fengbo", &
4955  øø" Bore, Sigbjrn Lland", &
4956  " Cai, Chun", &
4957  " Lin, Yinnian", &
4958  " Wang, Bo", &
4959  " Xu, Jiayan", &
4960  " Zhu, Jia-Xin", &
4961  " Luo, Chenxing", &
4962  " Zhang, Yuzhi", &
4963  " Goodall, Rhys E. A.", &
4964  " Liang, Wenshuo", &
4965  " Singh, Anurag Kumar", &
4966  " Yao, Sikai", &
4967  " Zhang, Jingchao", &
4968  " Wentzcovitch, Renata", &
4969  " Han, Jiequn", &
4970  " Liu, Jie", &
4971  " Jia, Weile", &
4972  " York, Darrin M.", &
4973  " E, Weinan", &
4974  " Car, Roberto", &
4975  " Zhang, Linfeng", &
4976  " Wang, Han", &
4977  "TI DeePMD-kit v2: A software package for deep potential models", &
4978  "SO The Journal of Chemical Physics", &
4979  "JF The Journal of Chemical Physics", &
4980  "JO The Journal of Chemical Physics", &
4981  "PY 2023", &
4982  "VL 159", &
4983  "DI 10.1063/5.0155600", &
4984  "ER"), &
4985  doi="10.1063/5.0155600")
4986 
4987  END SUBROUTINE add_all_references
4988 
4989 END MODULE bibliography
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition: bibliography.F:43
bibliography::blochl1995
integer, save, public blochl1995
Definition: bibliography.F:43
bibliography::rengaraj2020
integer, save, public rengaraj2020
Definition: bibliography.F:43
bibliography::tosi1964b
integer, save, public tosi1964b
Definition: bibliography.F:43
bibliography::schuett2018
integer, save, public schuett2018
Definition: bibliography.F:43
bibliography::hunt2003
integer, save, public hunt2003
Definition: bibliography.F:43
bibliography::umari2002
integer, save, public umari2002
Definition: bibliography.F:43
bibliography::guidon2010
integer, save, public guidon2010
Definition: bibliography.F:43
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition: bibliography.F:43
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition: bibliography.F:43
bibliography::marques2012
integer, save, public marques2012
Definition: bibliography.F:43
bibliography::bengtsson1999
integer, save, public bengtsson1999
Definition: bibliography.F:43
bibliography::scheiber2018
integer, save, public scheiber2018
Definition: bibliography.F:43
bibliography::branduardi2007
integer, save, public branduardi2007
Definition: bibliography.F:43
bibliography::goedecker1996
integer, save, public goedecker1996
Definition: bibliography.F:43
bibliography::brehm2021
integer, save, public brehm2021
Definition: bibliography.F:43
bibliography::vandevondele2002
integer, save, public vandevondele2002
Definition: bibliography.F:43
bibliography::barducbus2008
integer, save, public barducbus2008
Definition: bibliography.F:43
bibliography::lin2009
integer, save, public lin2009
Definition: bibliography.F:43
bibliography::kunert2003
integer, save, public kunert2003
Definition: bibliography.F:43
bibliography::heinecke2016
integer, save, public heinecke2016
Definition: bibliography.F:43
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition: bibliography.F:43
bibliography::perdew1996
integer, save, public perdew1996
Definition: bibliography.F:43
bibliography::bernstein2012
integer, save, public bernstein2012
Definition: bibliography.F:43
bibliography::stoychev2016
integer, save, public stoychev2016
Definition: bibliography.F:43
bibliography::schonherr2014
integer, save, public schonherr2014
Definition: bibliography.F:43
bibliography::yin2017
integer, save, public yin2017
Definition: bibliography.F:43
bibliography::nose1984a
integer, save, public nose1984a
Definition: bibliography.F:43
bibliography::proynov2007
integer, save, public proynov2007
Definition: bibliography.F:43
bibliography::dion2004
integer, save, public dion2004
Definition: bibliography.F:43
bibliography::stewart2007
integer, save, public stewart2007
Definition: bibliography.F:43
bibliography::schran2020b
integer, save, public schran2020b
Definition: bibliography.F:43
bibliography::holmberg2017
integer, save, public holmberg2017
Definition: bibliography.F:43
bibliography::golze2015
integer, save, public golze2015
Definition: bibliography.F:43
bibliography::vandevondele2006
integer, save, public vandevondele2006
Definition: bibliography.F:43
bibliography::ceriotti2009
integer, save, public ceriotti2009
Definition: bibliography.F:43
bibliography::heyd2004
integer, save, public heyd2004
Definition: bibliography.F:43
bibliography::toukmaji1996
integer, save, public toukmaji1996
Definition: bibliography.F:43
bibliography::west2006
integer, save, public west2006
Definition: bibliography.F:43
bibliography::golze2017b
integer, save, public golze2017b
Definition: bibliography.F:43
bibliography::wellendorff2012
integer, save, public wellendorff2012
Definition: bibliography.F:43
bibliography::grimme2006
integer, save, public grimme2006
Definition: bibliography.F:43
bibliography::khaliullin2008
integer, save, public khaliullin2008
Definition: bibliography.F:43
bibliography::huang2011
integer, save, public huang2011
Definition: bibliography.F:43
bibliography::putrino2000
integer, save, public putrino2000
Definition: bibliography.F:43
bibliography::add_all_references
subroutine, public add_all_references()
adds references that can later be cited / printed using the key
Definition: bibliography.F:109
bibliography::kapil2016
integer, save, public kapil2016
Definition: bibliography.F:43
bibliography::weber2009
integer, save, public weber2009
Definition: bibliography.F:43
bibliography::berghold2011
integer, save, public berghold2011
Definition: bibliography.F:43
bibliography::tersoff1988
integer, save, public tersoff1988
Definition: bibliography.F:43
bibliography::becke1997
integer, save, public becke1997
Definition: bibliography.F:43
bibliography::stengel2009
integer, save, public stengel2009
Definition: bibliography.F:43
bibliography::rappe1992
integer, save, public rappe1992
Definition: bibliography.F:43
bibliography::krack2002
integer, save, public krack2002
Definition: bibliography.F:43
bibliography::e2002
integer, save, public e2002
Definition: bibliography.F:43
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition: bibliography.F:43
bibliography::lehtola2018
integer, save, public lehtola2018
Definition: bibliography.F:43
bibliography::perdew2008
integer, save, public perdew2008
Definition: bibliography.F:43
bibliography::wilhelm2016b
integer, save, public wilhelm2016b
Definition: bibliography.F:43
bibliography::tuckerman1992
integer, save, public tuckerman1992
Definition: bibliography.F:43
bibliography::brehm2020
integer, save, public brehm2020
Definition: bibliography.F:43
bibliography::elber1987
integer, save, public elber1987
Definition: bibliography.F:43
bibliography::rayson2009
integer, save, public rayson2009
Definition: bibliography.F:43
bibliography::heaton_burgess2007
integer, save, public heaton_burgess2007
Definition: bibliography.F:43
bibliography::delben2015
integer, save, public delben2015
Definition: bibliography.F:43
bibliography::jonsson2000_1
integer, save, public jonsson2000_1
Definition: bibliography.F:43
bibliography::mattiat2022
integer, save, public mattiat2022
Definition: bibliography.F:43
bibliography::kuhne2007
integer, save, public kuhne2007
Definition: bibliography.F:43
bibliography::papior2017
integer, save, public papior2017
Definition: bibliography.F:43
bibliography::romanperez2009
integer, save, public romanperez2009
Definition: bibliography.F:43
bibliography::golze2017a
integer, save, public golze2017a
Definition: bibliography.F:43
bibliography::grimme2017
integer, save, public grimme2017
Definition: bibliography.F:43
bibliography::zhao1994
integer, save, public zhao1994
Definition: bibliography.F:43
bibliography::schiffmann2015
integer, save, public schiffmann2015
Definition: bibliography.F:43
bibliography::togo2018
integer, save, public togo2018
Definition: bibliography.F:43
bibliography::vosko1980
integer, save, public vosko1980
Definition: bibliography.F:43
bibliography::marek2014
integer, save, public marek2014
Definition: bibliography.F:43
bibliography::goerigk2017
integer, save, public goerigk2017
Definition: bibliography.F:43
bibliography::lippert1999
integer, save, public lippert1999
Definition: bibliography.F:43
bibliography::eriksen2020
integer, save, public eriksen2020
Definition: bibliography.F:43
bibliography::monkhorst1976
integer, save, public monkhorst1976
Definition: bibliography.F:43
bibliography::bernstein2009
integer, save, public bernstein2009
Definition: bibliography.F:43
bibliography::dewar1977
integer, save, public dewar1977
Definition: bibliography.F:43
bibliography::lass2018
integer, save, public lass2018
Definition: bibliography.F:43
bibliography::elstner1998
integer, save, public elstner1998
Definition: bibliography.F:43
bibliography::kondov2007
integer, save, public kondov2007
Definition: bibliography.F:43
bibliography::avezac2005
integer, save, public avezac2005
Definition: bibliography.F:43
bibliography::vanvoorhis2015
integer, save, public vanvoorhis2015
Definition: bibliography.F:43
bibliography::quip_ref
integer, save, public quip_ref
Definition: bibliography.F:43
bibliography::repasky2002
integer, save, public repasky2002
Definition: bibliography.F:43
bibliography::weber2008
integer, save, public weber2008
Definition: bibliography.F:43
bibliography::schran2020a
integer, save, public schran2020a
Definition: bibliography.F:43
bibliography::ceriotti2012
integer, save, public ceriotti2012
Definition: bibliography.F:43
bibliography::goedecker2004
integer, save, public goedecker2004
Definition: bibliography.F:43
bibliography::heyd2006
integer, save, public heyd2006
Definition: bibliography.F:43
bibliography::dick1958
integer, save, public dick1958
Definition: bibliography.F:43
bibliography::vandevondele2012
integer, save, public vandevondele2012
Definition: bibliography.F:43
bibliography::hu2007
integer, save, public hu2007
Definition: bibliography.F:43
bibliography::behler2011
integer, save, public behler2011
Definition: bibliography.F:43
bibliography::andreussi2012
integer, save, public andreussi2012
Definition: bibliography.F:43
bibliography::foiles1986
integer, save, public foiles1986
Definition: bibliography.F:43
bibliography::lin2013
integer, save, public lin2013
Definition: bibliography.F:43
bibliography::migliore2009
integer, save, public migliore2009
Definition: bibliography.F:43
bibliography::grimme2016
integer, save, public grimme2016
Definition: bibliography.F:43
bibliography::beckeroussel1989
integer, save, public beckeroussel1989
Definition: bibliography.F:43
bibliography::martin2003
integer, save, public martin2003
Definition: bibliography.F:43
bibliography::ditler2021
integer, save, public ditler2021
Definition: bibliography.F:43
bibliography::aguado2003
integer, save, public aguado2003
Definition: bibliography.F:43
bibliography::luber2014
integer, save, public luber2014
Definition: bibliography.F:43
bibliography::genovese2006
integer, save, public genovese2006
Definition: bibliography.F:43
bibliography::belleflamme2023
integer, save, public belleflamme2023
Definition: bibliography.F:43
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition: bibliography.F:43
bibliography::iannuzzi2005
integer, save, public iannuzzi2005
Definition: bibliography.F:43
bibliography::devynck2012
integer, save, public devynck2012
Definition: bibliography.F:43
bibliography::ricci2003
integer, save, public ricci2003
Definition: bibliography.F:43
bibliography::henkelman1999
integer, save, public henkelman1999
Definition: bibliography.F:43
bibliography::bussy2021a
integer, save, public bussy2021a
Definition: bibliography.F:43
bibliography::wilhelm2016a
integer, save, public wilhelm2016a
Definition: bibliography.F:43
bibliography::sebastiani2001
integer, save, public sebastiani2001
Definition: bibliography.F:43
bibliography::kikuchi2009
integer, save, public kikuchi2009
Definition: bibliography.F:43
bibliography::guidon2008
integer, save, public guidon2008
Definition: bibliography.F:43
bibliography::rocha2006
integer, save, public rocha2006
Definition: bibliography.F:43
bibliography::lippert1997
integer, save, public lippert1997
Definition: bibliography.F:43
bibliography::holmberg2018
integer, save, public holmberg2018
Definition: bibliography.F:43
bibliography::tozer1996
integer, save, public tozer1996
Definition: bibliography.F:43
bibliography::tosi1964a
integer, save, public tosi1964a
Definition: bibliography.F:43
bibliography::khaliullin2007
integer, save, public khaliullin2007
Definition: bibliography.F:43
bibliography::vydrov2006
integer, save, public vydrov2006
Definition: bibliography.F:43
bibliography::fattebert2002
integer, save, public fattebert2002
Definition: bibliography.F:43
bibliography::andermatt2016
integer, save, public andermatt2016
Definition: bibliography.F:43
bibliography::vandevondele2007
integer, save, public vandevondele2007
Definition: bibliography.F:43
bibliography::jones2011
integer, save, public jones2011
Definition: bibliography.F:43
bibliography::staub2019
integer, save, public staub2019
Definition: bibliography.F:43
bibliography::zhu2016
integer, save, public zhu2016
Definition: bibliography.F:43
bibliography::merlot2014
integer, save, public merlot2014
Definition: bibliography.F:43
bibliography::jonsson1998
integer, save, public jonsson1998
Definition: bibliography.F:43
bibliography::thiel1992
integer, save, public thiel1992
Definition: bibliography.F:43
bibliography::shao2003
integer, save, public shao2003
Definition: bibliography.F:43
bibliography::heyd2003
integer, save, public heyd2003
Definition: bibliography.F:43
bibliography::ceriotti2010
integer, save, public ceriotti2010
Definition: bibliography.F:43
bibliography::siepmann1995
integer, save, public siepmann1995
Definition: bibliography.F:43
bibliography::wilhelm2018
integer, save, public wilhelm2018
Definition: bibliography.F:43
bibliography::ehrhardt1985
integer, save, public ehrhardt1985
Definition: bibliography.F:43
bibliography::rybkin2016
integer, save, public rybkin2016
Definition: bibliography.F:43
bibliography::putrino2002
integer, save, public putrino2002
Definition: bibliography.F:43
bibliography::laino2006
integer, save, public laino2006
Definition: bibliography.F:43
bibliography::becke1988b
integer, save, public becke1988b
Definition: bibliography.F:43
bibliography::laino2008
integer, save, public laino2008
Definition: bibliography.F:43
bibliography::perdew1981
integer, save, public perdew1981
Definition: bibliography.F:43
bibliography::knizia2013
integer, save, public knizia2013
Definition: bibliography.F:43
bibliography::borstnik2014
integer, save, public borstnik2014
Definition: bibliography.F:43
bibliography::porezag1995
integer, save, public porezag1995
Definition: bibliography.F:43
bibliography::tao2003
integer, save, public tao2003
Definition: bibliography.F:43
bibliography::shigeta2001
integer, save, public shigeta2001
Definition: bibliography.F:43
bibliography::zeng2023
integer, save, public zeng2023
Definition: bibliography.F:43
bibliography::filippetti2000
integer, save, public filippetti2000
Definition: bibliography.F:43
bibliography::delben2013
integer, save, public delben2013
Definition: bibliography.F:43
bibliography::kantorovich2008
integer, save, public kantorovich2008
Definition: bibliography.F:43
bibliography::delben2012
integer, save, public delben2012
Definition: bibliography.F:43
bibliography::graml2024
integer, save, public graml2024
Definition: bibliography.F:43
bibliography::stewart1982
integer, save, public stewart1982
Definition: bibliography.F:43
bibliography::ren2013
integer, save, public ren2013
Definition: bibliography.F:43
bibliography::guidon2009
integer, save, public guidon2009
Definition: bibliography.F:43
bibliography::golze2013
integer, save, public golze2013
Definition: bibliography.F:43
bibliography::delben2015b
integer, save, public delben2015b
Definition: bibliography.F:43
bibliography::yamada2000
integer, save, public yamada2000
Definition: bibliography.F:43
bibliography::hartwigsen1998
integer, save, public hartwigsen1998
Definition: bibliography.F:43
bibliography::vandencic2006
integer, save, public vandencic2006
Definition: bibliography.F:43
bibliography::grimme2013
integer, save, public grimme2013
Definition: bibliography.F:43
bibliography::souza2002
integer, save, public souza2002
Definition: bibliography.F:43
bibliography::schenter2008
integer, save, public schenter2008
Definition: bibliography.F:43
bibliography::henkelman2014
integer, save, public henkelman2014
Definition: bibliography.F:43
bibliography::frigo2005
integer, save, public frigo2005
Definition: bibliography.F:43
bibliography::laino2005
integer, save, public laino2005
Definition: bibliography.F:43
bibliography::tran2013
integer, save, public tran2013
Definition: bibliography.F:43
bibliography::mavros2015
integer, save, public mavros2015
Definition: bibliography.F:43
bibliography::jonsson2000_2
integer, save, public jonsson2000_2
Definition: bibliography.F:43
bibliography::limpanuparb2011
integer, save, public limpanuparb2011
Definition: bibliography.F:43
bibliography::ortiz1994
integer, save, public ortiz1994
Definition: bibliography.F:43
bibliography::byrd1995
integer, save, public byrd1995
Definition: bibliography.F:43
bibliography::barca2018
integer, save, public barca2018
Definition: bibliography.F:43
bibliography::wilhelm2017
integer, save, public wilhelm2017
Definition: bibliography.F:43
bibliography::gilbert2008
integer, save, public gilbert2008
Definition: bibliography.F:43
bibliography::lu2004
integer, save, public lu2004
Definition: bibliography.F:43
bibliography::cohen2000
integer, save, public cohen2000
Definition: bibliography.F:43
bibliography::genovese2007
integer, save, public genovese2007
Definition: bibliography.F:43
bibliography::essmann1995
integer, save, public essmann1995
Definition: bibliography.F:43
bibliography::schuett2016
integer, save, public schuett2016
Definition: bibliography.F:43
bibliography::dudarev1997
integer, save, public dudarev1997
Definition: bibliography.F:43
bibliography::ren2011
integer, save, public ren2011
Definition: bibliography.F:43
bibliography::bussy2023
integer, save, public bussy2023
Definition: bibliography.F:43
bibliography::niklasson2014
integer, save, public niklasson2014
Definition: bibliography.F:43
bibliography::lee1988
integer, save, public lee1988
Definition: bibliography.F:43
bibliography::heinzmann1976
integer, save, public heinzmann1976
Definition: bibliography.F:43
bibliography::brelaz1979
integer, save, public brelaz1979
Definition: bibliography.F:43
bibliography::darden1993
integer, save, public darden1993
Definition: bibliography.F:43
bibliography::wales2004
integer, save, public wales2004
Definition: bibliography.F:43
bibliography::batzner2022
integer, save, public batzner2022
Definition: bibliography.F:43
bibliography::krack2000
integer, save, public krack2000
Definition: bibliography.F:43
bibliography::nose1984b
integer, save, public nose1984b
Definition: bibliography.F:43
bibliography::ewald1921
integer, save, public ewald1921
Definition: bibliography.F:43
bibliography::grimme2011
integer, save, public grimme2011
Definition: bibliography.F:43
bibliography::martyna1999
integer, save, public martyna1999
Definition: bibliography.F:43
bibliography::walewski2014
integer, save, public walewski2014
Definition: bibliography.F:43
bibliography::mattiat2019
integer, save, public mattiat2019
Definition: bibliography.F:43
bibliography::futera2017
integer, save, public futera2017
Definition: bibliography.F:43
bibliography::wilhelm2021
integer, save, public wilhelm2021
Definition: bibliography.F:43
bibliography::richters2018
integer, save, public richters2018
Definition: bibliography.F:43
bibliography::mitchell1993
integer, save, public mitchell1993
Definition: bibliography.F:43
bibliography::bailey2006
integer, save, public bailey2006
Definition: bibliography.F:43
bibliography::minary2003
integer, save, public minary2003
Definition: bibliography.F:43
bibliography::thomas2015
integer, save, public thomas2015
Definition: bibliography.F:43
bibliography::dewar1985
integer, save, public dewar1985
Definition: bibliography.F:43
bibliography::kantorovich2008a
integer, save, public kantorovich2008a
Definition: bibliography.F:43
bibliography::rogers2002
integer, save, public rogers2002
Definition: bibliography.F:43
bibliography::khaliullin2013
integer, save, public khaliullin2013
Definition: bibliography.F:43
bibliography::kruse2012
integer, save, public kruse2012
Definition: bibliography.F:43
bibliography::banihashemian2016
integer, save, public banihashemian2016
Definition: bibliography.F:43
bibliography::grimme2010
integer, save, public grimme2010
Definition: bibliography.F:43
bibliography::musaelian2023
integer, save, public musaelian2023
Definition: bibliography.F:43
bibliography::bussi2007
integer, save, public bussi2007
Definition: bibliography.F:43
bibliography::brieuc2016
integer, save, public brieuc2016
Definition: bibliography.F:43
bibliography::evans1983
integer, save, public evans1983
Definition: bibliography.F:43
bibliography::sabatini2013
integer, save, public sabatini2013
Definition: bibliography.F:43
bibliography::bates2013
integer, save, public bates2013
Definition: bibliography.F:43
bibliography::niklasson2003
integer, save, public niklasson2003
Definition: bibliography.F:43
bibliography::stewart1989
integer, save, public stewart1989
Definition: bibliography.F:43
bibliography::macdonald1978
integer, save, public macdonald1978
Definition: bibliography.F:43
bibliography::campana2009
integer, save, public campana2009
Definition: bibliography.F:43
bibliography::becke1988
integer, save, public becke1988
Definition: bibliography.F:43
bibliography::ceriotti2014
integer, save, public ceriotti2014
Definition: bibliography.F:43
bibliography::seifert1996
integer, save, public seifert1996
Definition: bibliography.F:43
bibliography::zhang1998
integer, save, public zhang1998
Definition: bibliography.F:43
bibliography::ditler2022
integer, save, public ditler2022
Definition: bibliography.F:43
bibliography::ceriotti2009b
integer, save, public ceriotti2009b
Definition: bibliography.F:43
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition: bibliography.F:43
bibliography::bruck2014
integer, save, public bruck2014
Definition: bibliography.F:43
bibliography::brehm2018
integer, save, public brehm2018
Definition: bibliography.F:43
bibliography::hutter2014
integer, save, public hutter2014
Definition: bibliography.F:43
bibliography::krack2005
integer, save, public krack2005
Definition: bibliography.F:43
bibliography::behler2007
integer, save, public behler2007
Definition: bibliography.F:43
bibliography::clabaut2021
integer, save, public clabaut2021
Definition: bibliography.F:43
bibliography::rycroft2009
integer, save, public rycroft2009
Definition: bibliography.F:43
bibliography::kolafa2004
integer, save, public kolafa2004
Definition: bibliography.F:43
bibliography::bussy2021b
integer, save, public bussy2021b
Definition: bibliography.F:43
bibliography::wang2018
integer, save, public wang2018
Definition: bibliography.F:43
bibliography::clabaut2020
integer, save, public clabaut2020
Definition: bibliography.F:43
bibliography::dudarev1998
integer, save, public dudarev1998
Definition: bibliography.F:43
reference_manager
provides a uniform framework to add references to CP2K cite and output these
Definition: reference_manager.F:24
reference_manager::add_reference
subroutine, public add_reference(key, ISI_record, DOI)
add a reference to the bibliography
Definition: reference_manager.F:132
reference_manager::cite_reference
subroutine, public cite_reference(key)
marks a given reference as cited.
Definition: reference_manager.F:88
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16