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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! **************************************************************************************************
28MODULE 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
96CONTAINS
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
4989END MODULE bibliography
string_utilities::s2a
Definition string_utilities.F:48
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