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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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!> add references here as 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!> \author Joost VandeVondele
20! **************************************************************************************************
21MODULE bibliography
22
23 USE reference_manager, ONLY: add_reference,&
24 cite_reference
25 USE string_utilities, ONLY: s2a
26#include "../base/base_uses.f90"
27
28 IMPLICIT NONE
29
30 PRIVATE
31
32 PUBLIC :: cite_reference ! for convenience
33 PUBLIC :: add_all_references ! f77_interface only
34
35 ! all reference keys
36 INTEGER, PUBLIC, SAVE :: richters2018, vandevondele2005a, vandevondele2003, &
37 laino2005, laino2006, goedecker1996, hartwigsen1998, krack2005, &
38 lippert1997, lippert1999, krack2000, krack2002, iannuzzi2005, &
39 iannuzzi2006, iannuzzi2007, toukmaji1996, martyna1999, &
40 vandevondele2005b, perdew1981, avezac2005, porezag1995, &
41 seifert1996, elstner1998, zhechkov2005, henkelman1999, henkelman2014, &
42 frigo2005, nose1984a, nose1984b, brelaz1979, bussi2007, &
43 genovese2006, genovese2007, evans1983, minary2003, byrd1995, &
44 vandevondele2007, ortiz1994, becke1988, perdew1996, zhang1998, &
45 perdew2008, lee1988, heyd2006, vydrov2006, heyd2003, heyd2004, &
46 vosko1980, aguado2003, essmann1995, ewald1921, darden1993, &
47 siepmann1995, tersoff1988, tosi1964a, tosi1964b, yamada2000, &
48 dudarev1997, dudarev1998, dewar1977, dewar1985, rocha2006, &
49 stewart1989, thiel1992, repasky2002, stewart2007, weber2008, &
50 hunt2003, guidon2008, elber1987, jonsson1998, jonsson2000_1, &
51 jonsson2000_2, wales2004, stewart1982, e2002, laino2008, &
52 blochl1995, tao2003, vandevondele2006, vanvoorhis2015, hu2007, grimme2006, &
53 branduardi2007, schenter2008, beckeroussel1989, proynov2007, &
54 vandencic2006, becke1997, foiles1986, ricci2003, kolafa2004, &
55 kuhne2007, kunert2003, ceriotti2009, ceriotti2009b, guidon2009, &
56 barducbus2008, grimme2010, guidon2010, marques2012, jones2011, &
57 bernstein2009, bernstein2012, dick1958, mitchell1993, &
58 devynck2012, vandevondele2012, niklasson2003, shao2003, &
59 vandevondele2002, dion2004, romanperez2009, delben2012, &
60 sabatini2013, delben2013, kikuchi2009, putrino2000, &
61 putrino2002, sebastiani2001, weber2009, tran2013, golze2013, &
62 golze2015, golze2017a, golze2017b, tuckerman1992, zhao1994, &
63 tozer1996, goedecker2004, rengaraj2020, &
64 khaliullin2013, kruse2012, hutter2014, bengtsson1999, kantorovich2008, &
65 kantorovich2008a, wellendorff2012, niklasson2014, borstnik2014, &
66 rayson2009, grimme2011, fattebert2002, andreussi2012, &
67 khaliullin2007, khaliullin2008, merlot2014, lin2009, lin2013, &
68 quip_ref, batzner2022, delben2015, souza2002, umari2002, stengel2009, &
69 luber2014, berghold2011, delben2015b, campana2009, &
70 schiffmann2015, bruck2014, rappe1992, ceriotti2012, &
71 ceriotti2010, walewski2014, monkhorst1976, macdonald1978, &
72 gilbert2008, schonherr2014, ceriotti2014, banihashemian2016, &
73 kapil2016, heinzmann1976, ehrhardt1985, rybkin2016, west2006, &
74 bates2013, andermatt2016, zhu2016, schuett2016, lu2004, &
75 becke1988b, migliore2009, mavros2015, holmberg2017, marek2014, &
76 stoychev2016, futera2017, bailey2006, papior2017, lehtola2018, &
77 brieuc2016, barca2018, scheiber2018, huang2011, heaton_burgess2007, &
78 schuett2018, holmberg2018, togo2018, staub2019, grimme2013, grimme2016, &
79 grimme2017, asgeirsson2017, bannwarth2019, kondov2007, clabaut2020, &
80 clabaut2021, ren2011, ren2013, cohen2000, rogers2002, filippetti2000, &
81 limpanuparb2011, martin2003, yin2017, goerigk2017, &
82 wilhelm2016a, wilhelm2016b, wilhelm2017, wilhelm2018, wilhelm2021, lass2018, &
83 cp2kqs2020, behler2007, behler2011, schran2020a, schran2020b, &
84 rycroft2009, thomas2015, brehm2018, brehm2020, shigeta2001, heinecke2016, &
85 brehm2021, bussy2021a, bussy2021b, ditler2021, ditler2022, mattiat2019, &
86 mattiat2022, belleflamme2023, knizia2013, musaelian2023, eriksen2020, &
87 bussy2023, bussy2024, wang2018, zeng2023, graml2024, solca2024, &
88 caldeweyher2017, caldeweyher2019, caldeweyher2020, freeman1977, gruneis2009, &
89 stein2022, stein2024, pracht2019, &
90 blase2018, blase2020, bruneval2015, golze2019, gui2018, jacquemin2017, liu2020, &
91 sander2015, schreiber2008, vansetten2015, setyawan2010, ahart2024, knysh2024, &
92 schambeck2024, mewes2018, sertcan2024, drautz2019, lysogorskiy2021, bochkarev2024, &
93 vazdacruz2021, chen2025
94
95CONTAINS
96
97! **************************************************************************************************
98!> \brief adds references that can later be cited / printed using the key
99!> \par History
100!> 08.2007 created [Joost VandeVondele]
101!> \note
102!> - please add DOI whenever available, this will result in a clickable
103!> link in the input reference manual.
104!> - please provide for journal articles:
105!> - all author names, abbreviate the first names
106!> - the title of the article
107!> - the abbreviated journal name (please use the ISO4 standard)
108!> - volume
109!> - pages (in case there is starting and end page: please provide start page-end page;
110!> in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
111!> the article number)
112! **************************************************************************************************
113 SUBROUTINE add_all_references()
114 CALL add_reference(key=ceriotti2012, &
115 authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
116 title="Efficient First-Principles Calculation "// &
117 "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
118 source="Phys. Rev. Lett.", volume="109", pages="100604", &
119 year=2012, doi="10.1103/PhysRevLett.109.100604")
120
121 CALL add_reference(key=ceriotti2010, &
122 authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
123 title="Efficient stochastic thermostatting of path integral molecular dynamics", &
124 source="J. Chem. Phys.", volume="133", pages="124104", &
125 year=2010, doi="10.1063/1.3489925")
126
127 CALL add_reference(key=wellendorff2012, &
128 authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
129 "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
130 title="Density functionals for surface science: "// &
131 "Exchange-correlation model development with Bayesian error estimation", &
132 source="Phys. Rev. B", volume="85", pages="235149", &
133 year=2012, doi="10.1103/PhysRevB.85.235149")
134
135 CALL add_reference(key=brelaz1979, &
136 authors=s2a("D. Brelaz"), &
137 title="New methods to color the vertices of a graph", &
138 source="Commun. ACM", volume="22", pages="251-256", &
139 year=1979, doi="10.1145/359094.359101")
140
141 CALL add_reference(key=bengtsson1999, &
142 authors=s2a("L. Bengtsson"), &
143 title="Dipole correction for surface supercell calculations", &
144 source="Phys. Rev. B", volume="59", pages="12301-12304", &
145 year=1999, doi="10.1103/PhysRevB.59.12301")
146
147 CALL add_reference(key=foiles1986, &
148 authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
149 title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
150 source="Phys. Rev. B", volume="33", pages="7983-7991", &
151 year=1986, doi="10.1103/PhysRevB.33.7983")
152
153 CALL add_reference(key=quip_ref, &
154 authors=s2a("QUIP"), &
155 title="libAtoms/QUIP libraries from http://www.libatoms.org, "// &
156 "please cite web site and references for appropriate potential invoked", &
157 source="web site", &
158 year=2014)
159
160 CALL add_reference(key=batzner2022, &
161 authors=s2a("S. Batzner", "A. Musaelian", "L. Sun", "M. Geiger", "J. P. Mailoa", &
162 "M. Kornbluth", "N. Molinari", "T. E. Smidt", "B. Kozinsky"), &
163 title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
164 source="Nat. Commun.", volume="13", pages="2453", &
165 year=2022, doi="10.1038/s41467-022-29939-5")
166
167 CALL add_reference(key=vandencic2006, &
168 authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
169 title="Second-order integrators for Langevin equations with holonomic constraints", &
170 source="Chem. Phys. Lett.", volume="429", pages="310-316", &
171 year=2006, doi="10.1016/j.cplett.2006.07.086")
172
173 CALL add_reference(key=hu2007, &
174 authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
175 title="Simulating water with the self-consistent-charge "// &
176 "density functional tight binding method: From molecular clusters to the liquid state", &
177 source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
178 year=2007, doi="10.1021/jp070308d")
179
180 CALL add_reference(key=zhao1994, &
181 authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
182 title="From electron densities to Kohn-Sham kinetic energies, "// &
183 "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
184 source="Phys. Rev. A", volume="50", pages="2138-2142", &
185 year=1994, doi="10.1103/PhysRevA.50.2138")
186
187 CALL add_reference(key=tozer1996, &
188 authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
189 title="Exchange-correlation potentials", &
190 source="J. Chem. Phys.", volume="105", pages="9200-9213", &
191 year=1996, doi="10.1063/1.472753")
192
193 CALL add_reference(key=blochl1995, &
194 authors=s2a(ö"P. E. Blchl"), &
195 title=‐‐"Electrostatic decoupling of periodic images of planewaveexpanded"// &
196 " densities and derived atomic point charges", &
197 source="J. Chem. Phys.", volume="103", pages="7422-7428", &
198 year=1995, doi="10.1063/1.470314")
199
200 CALL add_reference(key=laino2008, &
201 authors=s2a("T. Laino", "J. Hutter"), &
202 title='Notes on "Ewald summation of electrostatic multipole interactions '// &
203 'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
204 source="J. Chem. Phys.", volume="129", pages="074102", &
205 year=2008, doi="10.1063/1.2970887")
206
207 CALL add_reference(key=e2002, &
208 authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
209 title="String method for the study of rare events", &
210 source="Phys. Rev. B", volume="66", pages="052301", &
211 year=2002, doi="10.1103/PhysRevB.66.052301")
212
213 CALL add_reference(key=wales2004, &
214 authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
215 title="A doubly nudged elastic band method for finding transition states", &
216 source="J. Chem. Phys.", volume="120", pages="2082-2094", &
217 year=2004, doi="10.1063/1.1636455")
218
219 CALL add_reference(key=jonsson2000_2, &
220 authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
221 title="A climbing image nudged elastic band method for finding "// &
222 "saddle points and minimum energy paths", &
223 source="J. Chem. Phys.", volume="113", pages="9901-9904", &
224 year=2000, doi="10.1063/1.1329672")
225
226 CALL add_reference(key=jonsson2000_1, &
227 authors=s2a("G. Henkelman", "H. Jonsson"), &
228 title="Improved tangent estimate in the nudged elastic band method for "// &
229 "finding minimum energy paths and saddle points", &
230 source="J. Chem. Phys.", volume="113", pages="9978-9985", &
231 year=2000, doi="10.1063/1.1323224")
232
233 CALL add_reference(key=jonsson1998, &
234 authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
235 title="Nudged elastic band method for finding minimum energy paths of transitions", &
236 source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
237 year=1998)
238
239 CALL add_reference(key=elber1987, &
240 authors=s2a("R. Elber", "M. Karplus"), &
241 title="A method for determining reaction paths in large molecules: Application to myoglobin", &
242 source="Chem. Phys. Lett.", volume="139", pages="375-380", &
243 year=1987, doi="10.1016/0009-2614(87)80576-6")
244
245 CALL add_reference(key=weber2008, &
246 authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
247 title="Direct energy functional minimization under orthogonality constraints", &
248 source="J. Chem. Phys.", volume="128", pages="084113", &
249 year=2008, doi="10.1063/1.2841077")
250
251 CALL add_reference(key=stewart2007, &
252 authors=s2a("J. J. P. Stewart"), &
253 title="Optimization of parameters for semiempirical methods V: "// &
254 "Modification of NDDO approximations and application to 70 elements", &
255 source="J. Mol. Model.", volume="13", pages="1173-1213", &
256 year=2007, doi="10.1007/s00894-007-0233-4")
257
258 CALL add_reference(key=repasky2002, &
259 authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
260 title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
261 source="J. Comput. Chem.", volume="23", pages="1601-1622", &
262 year=2002, doi="10.1002/jcc.10162")
263
264 CALL add_reference(key=thiel1992, &
265 authors=s2a("W. Thiel", "A. A. Voityuk"), &
266 title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
267 "and preliminary numerical results", &
268 source="Theor. Chim. Acta", volume="81", pages="391-404", &
269 year=1992, doi="10.1007/BF01134863")
270
271 CALL add_reference(key=stewart1989, &
272 authors=s2a("J. J. P. Stewart"), &
273 title="Optimization of parameters for semiempirical methods I. Method", &
274 source="J. Comput. Chem.", volume="10", pages="209-220", &
275 year=1989, doi="10.1002/jcc.540100208")
276
277 CALL add_reference(key=rocha2006, &
278 authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
279 title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
280 source="J. Comput. Chem.", volume="27", pages="1101-1111", &
281 year=2006, doi="10.1002/jcc.20425")
282
283 CALL add_reference(key=dewar1985, &
284 authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
285 title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
286 "general purpose quantum mechanical molecular model", &
287 source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
288 year=1985, doi="10.1021/ja00299a024")
289
290 CALL add_reference(key=dewar1977, &
291 authors=s2a("M. J. S. Dewar", "W. Thiel"), &
292 title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
293 source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
294 year=1977, doi="10.1021/ja00457a004")
295
296 CALL add_reference(key=henkelman1999, &
297 authors=s2a("G. Henkelman", "H. Jonsson"), &
298 title="A dimer method for finding saddle points on high dimensional "// &
299 "potential surfaces using only first derivatives", &
300 source="J. Chem. Phys.", volume="111", pages="7010-7022", &
301 year=1999, doi="10.1063/1.480097")
302
303 CALL add_reference(key=henkelman2014, &
304 authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
305 title="Basin constrained k-dimer method for saddle point finding", &
306 source="J. Chem. Phys.", volume="141", pages="164111", &
307 year=2014, doi="10.1063/1.4898664")
308
309 CALL add_reference(key=aguado2003, &
310 authors=s2a("A. Aguado", "P. A. Madden"), &
311 title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
312 source="J. Chem. Phys.", volume="119", pages="7471-7483", &
313 year=2003, doi="10.1063/1.1605941")
314
315 CALL add_reference(key=yamada2000, &
316 authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
317 title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
318 source="J. Alloys Compd.", volume="307", pages="10-16", &
319 year=2000, doi="10.1016/S0925-8388(00)00806-9")
320
321 CALL add_reference(key=tosi1964a, &
322 authors=s2a("F. G. Fumi", "M. P. Tosi"), &
323 title=—"Ionic sizes and born repulsive parameters in the NaCl-type alkali halidesI: "// &
324 "The Huggins-Mayer and Pauling forms", &
325 source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
326 year=1964, doi="10.1016/0022-3697(64)90159-3")
327
328 CALL add_reference(key=tosi1964b, &
329 authors=s2a("M. P. Tosi", "F. G. Fumi"), &
330 title=—"Ionic sizes and born repulsive parameters in the NaCl-type alkali halidesII: "// &
331 "The generalized Huggins-Mayer form", &
332 source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
333 year=1964, doi="10.1016/0022-3697(64)90160-X")
334
335 CALL add_reference(key=tersoff1988, &
336 authors=s2a("J. Tersoff"), &
337 title="Empirical interatomic potential for silicon with improved elastic properties", &
338 source="Phys. Rev. B", volume="38", pages="9902-9905", &
339 year=1988, doi="10.1103/PhysRevB.38.9902")
340
341 CALL add_reference(key=siepmann1995, &
342 authors=s2a("J. I. Siepmann", "M. Sprik"), &
343 title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
344 source="J. Chem. Phys.", volume="102", pages="511-524", &
345 year=1995, doi="10.1063/1.469429")
346
347 CALL add_reference(key=bussi2007, &
348 authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
349 title="Canonical sampling through velocity rescaling", &
350 source="J. Chem. Phys.", volume="126", pages="014101", &
351 year=2007, doi="10.1063/1.2408420")
352
353 CALL add_reference(key=nose1984a, &
354 authors=s2a("S. Nose"), &
355 title="A unified formulation of the constant temperature molecular dynamics methods ", &
356 source="J. Chem. Phys.", volume="81", pages="511-519", &
357 year=1984, doi="10.1063/1.447334")
358
359 CALL add_reference(key=nose1984b, &
360 authors=s2a("S. Nose"), &
361 title="A molecular dynamics method for simulations in the canonical ensemble", &
362 source="Mol. Phys.", volume="52", pages="255-268", &
363 year=1984, doi="10.1080/00268978400101201")
364
365 CALL add_reference(key=vandevondele2005a, &
366 authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
367 "T. Chassaing", "J. Hutter"), &
368 title="QUICKSTEP: Fast and accurate density functional calculations "// &
369 "using a mixed Gaussian and plane waves approach", &
370 source="Comput. Phys. Commun.", volume="167", pages="103-128", &
371 year=2005, doi="10.1016/j.cpc.2004.12.014")
372
373 CALL add_reference(key=vandevondele2003, &
374 authors=s2a("J. VandeVondele", "J. Hutter"), &
375 title="An efficient orbital transformation method for electronic structure calculations", &
376 source="J. Chem. Phys.", volume="118", pages="4365-4369", &
377 year=2003, doi="10.1063/1.1543154")
378
379 CALL add_reference(key=laino2005, &
380 authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
381 title="An efficient real space multigrid QM/MM electrostatic coupling", &
382 source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
383 year=2005, doi="10.1021/ct050123f")
384
385 CALL add_reference(key=laino2006, &
386 authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
387 title="An efficient linear-scaling electrostatic coupling for treating "// &
388 "periodic boundary conditions in QM/MM simulations", &
389 source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", &
390 year=2006, doi="10.1021/ct6001169")
391
392 CALL add_reference(key=goedecker1996, &
393 authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), &
394 title="Separable dual-space Gaussian pseudopotentials", &
395 source="Phys. Rev. B", volume="54", pages="1703-1710", &
396 year=1996, doi="10.1103/PhysRevB.54.1703")
397
398 CALL add_reference(key=hartwigsen1998, &
399 authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), &
400 title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
401 source="Phys. Rev. B", volume="58", pages="3641-3662", &
402 year=1998, doi="10.1103/PhysRevB.58.3641")
403
404 CALL add_reference(key=krack2005, &
405 authors=s2a("M. Krack"), &
406 title="Pseudopotentials for H to Kr optimized for "// &
407 "gradient-corrected exchange-correlation functionals", &
408 source="Theor. Chem. Acc.", volume="114", pages="145-152", &
409 year=2005, doi="10.1007/s00214-005-0655-y")
410
411 CALL add_reference(key=lippert1997, &
412 authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
413 title="A hybrid Gaussian and plane wave density functional scheme", &
414 source="Mol. Phys.", volume="92", pages="477-487", &
415 year=1997, doi="10.1080/002689797170220")
416
417 CALL add_reference(key=lippert1999, &
418 authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
419 title="The Gaussian and augmented-plane-wave density functional method for "// &
420 "ab initio molecular dynamics simulations", &
421 source="Theor. Chem. Acc.", volume="103", pages="124-140", &
422 year=1999, doi="10.1007/s002140050523")
423
424 CALL add_reference(key=krack2002, &
425 authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), &
426 title="Ab initio x-ray scattering of liquid water", &
427 source="J. Chem. Phys.", volume="117", pages="9409-9412", &
428 year=2002, doi="10.1063/1.1517040")
429
430 CALL add_reference(key=krack2000, &
431 authors=s2a("M. Krack", "M. Parrinello"), &
432 title="All-electron ab-initio molecular dynamics", &
433 source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", &
434 year=2000, doi="10.1039/b001167n")
435
436 CALL add_reference(key=iannuzzi2007, &
437 authors=s2a("M. Iannuzzi", "J. Hutter"), &
438 title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
439 source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", &
440 year=2007, doi="10.1039/b615522g")
441
442 CALL add_reference(key=iannuzzi2006, &
443 authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), &
444 title="Density functional embedding for molecular systems", &
445 source="Chem. Phys. Lett.", volume="421", pages="16-20", &
446 year=2006, doi="10.1016/j.cplett.2005.08.155")
447
448 CALL add_reference(key=iannuzzi2005, &
449 authors=s2a("M. Iannuzzi", "T. Chassaing", "T. Wallman", "J. Hutter"), &
450 title="Ground and excited state density functional calculations with the "// &
451 "Gaussian and augmented-plane-wave method", &
452 source="CHIMIA", volume="59", pages="499-503", &
453 year=2005, doi="10.2533/000942905777676164")
454
455 CALL add_reference(key=toukmaji1996, &
456 authors=s2a("A. Y. Toukmaji", "J. A. Board"), &
457 title="Ewald summation techniques in perspective: A survey", &
458 source="Comput. Phys. Commun.", volume="95", pages="73-92", &
459 year=1996, doi="10.1016/0010-4655(96)00016-1")
460
461 CALL add_reference(key=martyna1999, &
462 authors=s2a("G. J. Martyna", "M. E. Tuckerman"), &
463 title="A reciprocal space based method for treating long range interactions in "// &
464 "ab initio and force-field-based calculations in clusters", &
465 source="J. Chem. Phys.", volume="110", pages="2810-2821", &
466 year=1999, doi="10.1063/1.477923")
467
468 CALL add_reference(key=vandevondele2005b, &
469 authors=s2a("J. VandeVondele", "M. Sprik"), &
470 title="A molecular dynamics study of the hydroxyl radical in solution "// &
471 "applying self-interaction-corrected density functional methods", &
472 source="Phys. Chem. Chem. Phys.", volume="7", pages="1363-1367", &
473 year=2005, doi="10.1039/b501603g")
474
475 CALL add_reference(key=perdew1981, &
476 authors=s2a("J. P. Perdew", "A. Zunger"), &
477 title="Self-interaction correction to density-functional approximations for many-electron systems", &
478 source="Phys. Rev. B", volume="23", pages="5048-5079", &
479 year=1981, doi="10.1103/PhysRevB.23.5048")
480
481 CALL add_reference(key=avezac2005, &
482 authors=s2a("M. d'Avezac", "M. Calandra", "F. Mauri"), &
483 title="Density functional theory description of hole-trapping in SiO2: "// &
484 "A self-interaction-corrected approach", &
485 source="Phys. Rev. B", volume="71", pages="205210", &
486 year=2005, doi="10.1103/PhysRevB.71.205210")
487
488 CALL add_reference(key=zhechkov2005, &
489 authors=s2a("L. Zhechkov", "T. Heine", "S. Patchkovskii", "G. Seifert", "H. A. Duarte"), &
490 title="An efficient a Posteriori treatment for dispersion interaction in "// &
491 "density-functional-based tight binding", &
492 source="J. Chem. Theory Comput.", volume="1", pages="841-847", &
493 year=2005, doi="10.1021/ct050065y")
494
495 CALL add_reference(key=elstner1998, &
496 authors=s2a("M. Elstner", "D. Porezag", "G. Jungnickel", "J. Elsner", &
497 "M. Haugk", "T. Frauenheim", "S. Suhai", "G. Seifert"), &
498 title="Self-consistent-charge density-functional tight-binding method for "// &
499 "simulations of complex materials properties", &
500 source="Phys. Rev. B", volume="58", pages="7260-7268", &
501 year=1998, doi="10.1103/PhysRevB.58.7260")
502
503 CALL add_reference(key=seifert1996, &
504 authors=s2a("G. Seifert", "D. Porezag", "T. Frauenheim"), &
505 title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", &
506 source="Int. J. Quantum Chem.", volume="58", pages="185-192", &
507 year=1996, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
508
509 CALL add_reference(key=porezag1995, &
510 authors=s2a("D. Porezag", "T. Frauenheim", "T. Kohler", "G. Seifert", "R. Kaschner"), &
511 title="Construction of tight-binding-like potentials on the basis of density-functional "// &
512 "theory: Application to carbon", &
513 source="Phys. Rev. B", volume="51", pages="12947-12957", &
514 year=1995, doi="10.1103/PhysRevB.51.12947")
515
516 CALL add_reference(key=frigo2005, &
517 authors=s2a("M. Frigo", "S. G. Johnson"), &
518 title="The design and implementation of FFTW3", &
519 source="Proc. IEEE", volume="93", pages="216-231", &
520 year=2005, doi="10.1109/JPROC.2004.840301")
521
522 CALL add_reference(key=genovese2006, &
523 authors=s2a("L. Genovese", "T. Deutsch", "A. Neelov", "S. Goedecker", "G. Beylkin"), &
524 title="Efficient solution of Poisson's equation with free boundary conditions", &
525 source="J. Chem. Phys.", volume="125", pages="074105", &
526 year=2006, doi="10.1063/1.2335442")
527
528 CALL add_reference(key=genovese2007, &
529 authors=s2a("L. Genovese", "T. Deutsch", "S. Goedecker"), &
530 title="Efficient and accurate three-dimensional Poisson solver for surface problems", &
531 source="J. Chem. Phys.", volume="127", pages="054704", &
532 year=2007, doi="10.1063/1.2754685")
533
534 CALL add_reference(key=minary2003, &
535 authors=s2a("P. Minary", "G. J. Martyna", "M. E. Tuckerman"), &
536 title="Algorithms and novel applications based on the isokinetic ensemble. "// &
537 "I. Biophysical and path integral molecular dynamics", &
538 source="J. Chem. Phys.", volume="118", pages="2510-2526", &
539 year=2003, doi="10.1063/1.1534582")
540
541 CALL add_reference(key=evans1983, &
542 authors=s2a("D. J. Evans", "W. G. Hoover", "B. H. Failor", "B. Moran", "A. J. C. Ladd"), &
543 title="Nonequilibrium molecular dynamics via Gauss's principle of least constraint", &
544 source="Phys. Rev. A", volume="28", pages="1016-1021", &
545 year=1983, doi="10.1103/PhysRevA.28.1016")
546
547 CALL add_reference(key=byrd1995, &
548 authors=s2a("R. H. Byrd", "P. H. Lu", "J. Nocedal", "C. Y. Zhu"), &
549 title="A Limited Memory Algorithm for Bound Constrained Optimization", &
550 source="SIAM J. Sci. Comput.", volume="16", pages="1190-1208", &
551 year=1995, doi="10.1137/0916069")
552
553 CALL add_reference(key=vandevondele2007, &
554 authors=s2a("J. VandeVondele", "J. Hutter"), &
555 title="Gaussian basis sets for accurate calculations on molecular systems "// &
556 "in gas and condensed phases", &
557 source="J. Chem. Phys.", volume="127", pages="114105", &
558 year=2007, doi="10.1063/1.2770708")
559
560 CALL add_reference(key=ortiz1994, &
561 authors=s2a("G. Ortiz", "P. Ballone"), &
562 title="Correlation energy, structure factor, radial distribution function, "// &
563 "and momentum distribution of the spin-polarized uniform electron gas", &
564 source="Phys. Rev. B", volume="50", pages="1391-1405", &
565 year=1994, doi="10.1103/PhysRevB.50.1391")
566
567 CALL add_reference(key=becke1988, &
568 authors=s2a("A. D. Becke"), &
569 title="Density-functional exchange-energy approximation with correct asymptotic behavior", &
570 source="Phys. Rev. A", volume="38", pages="3098-3100", &
571 year=1988, doi="10.1103/PhysRevA.38.3098")
572
573 CALL add_reference(key=perdew1996, &
574 authors=s2a("J. P. Perdew", "K. Burke", "M. Ernzerhof"), &
575 title="Generalized gradient approximation made simple", &
576 source="Phys. Rev. Lett.", volume="77", pages="3865-3868", &
577 year=1996, doi="10.1103/PhysRevLett.77.3865")
578
579 CALL add_reference(key=zhang1998, &
580 authors=s2a("Y. K. Zhang", "W. T. Yang"), &
581 title="Comment on Generalized gradient approximation made simple", &
582 source="Phys. Rev. Lett.", volume="80", pages="890-890", &
583 year=1998, doi="10.1103/PhysRevLett.80.890")
584
585 CALL add_reference(key=perdew2008, &
586 authors=s2a("J. P. Perdew", "A. Ruzsinszky", "G. I. Csonka", "O. A. Vydrov", &
587 "G. E. Scuseria", "L. A. Constantin", "X. Zhou", "K. Burke"), &
588 title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
589 source="Phys. Rev. Lett.", volume="100", pages="136406-136409", &
590 year=2008, doi="10.1103/PhysRevLett.100.136406")
591
592 CALL add_reference(key=lee1988, &
593 authors=s2a("C. T. Lee", "W. T. Yang", "R. G. Parr"), &
594 title="Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", &
595 source="Phys. Rev. B", volume="37", pages="785-789", &
596 year=1988, doi="10.1103/PhysRevB.37.785")
597
598 CALL add_reference(key=heyd2004, &
599 authors=s2a("J. Heyd", "G. E. Scuseria"), &
600 title="Assessment and validation of a screened Coulomb hybrid density functional", &
601 source="J. Chem. Phys.", volume="120", pages="7274-7280", &
602 year=2004, doi="10.1063/1.1668634")
603
604 CALL add_reference(key=heyd2003, &
605 authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
606 title="Hybrid functionals based on a screened Coulomb potential", &
607 source="J. Chem. Phys.", volume="118", pages="8207-8215", &
608 year=2003, doi="10.1063/1.1564060")
609
610 CALL add_reference(key=heyd2006, &
611 authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
612 title="Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003]", &
613 source="J. Chem. Phys.", volume="124", pages="219906", &
614 year=2006, doi="10.1063/1.2204597")
615
616 CALL add_reference(key=vydrov2006, &
617 authors=s2a("O. A. Vydrov", "J. Heyd", "A. V. Krukau", "G. E. Scuseria"), &
618 title="Importance of short-range versus long-range Hartree-Fock exchange "// &
619 "for the performance of hybrid density functionals", &
620 source="J. Chem. Phys.", volume="125", pages="074106", &
621 year=2006, doi="10.1063/1.2244560")
622
623 CALL add_reference(key=vosko1980, &
624 authors=s2a("S. H. Vosko", "L. Wilk", "M. Nusair"), &
625 title="Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis", &
626 source="Can. J. Phys.", volume="58", pages="1200-1211", &
627 year=1980, doi="10.1139/p80-159")
628
629 CALL add_reference(key=essmann1995, &
630 authors=s2a("U. Essmann", "L. Perera", "M. L. Berkowitz", "T. Darden", &
631 "H. Lee", "L. G. Pedersen"), &
632 title="A smooth particle mesh Ewald method", &
633 source="J. Chem. Phys.", volume="103", pages="8577-8593", &
634 year=1995, doi="10.1063/1.470117")
635
636 CALL add_reference(key=ewald1921, &
637 authors=s2a("P. P. Ewald"), &
638 title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
639 source="Ann. Phys.", volume="369", pages="253-287", &
640 year=1921, doi="10.1002/andp.19213690304")
641
642 CALL add_reference(key=darden1993, &
643 authors=s2a("T. Darden", "D. York", "L. Pedersen"), &
644 title="Particle mesh Ewald: An N log(N) method for Ewald sums in large systems ", &
645 source="J. Chem. Phys.", volume="98", pages="10089-10092", &
646 year=1993, doi="10.1063/1.464397")
647
648 CALL add_reference(key=dudarev1997, &
649 authors=s2a("S. L. Dudarev", "D. N. Manh", "A. P. Sutton"), &
650 title="Effect of Mott-Hubbard correlations on the electronic structure "// &
651 "and structural stability of uranium dioxide", &
652 source="Philos. Mag. B", volume="75", pages="613-628", &
653 year=1997, doi="10.1080/13642819708202343")
654
655 CALL add_reference(key=dudarev1998, &
656 authors=s2a("S. L. Dudarev", "G. A. Botton", "S. Y. Savrasov", "C. J. Humphreys", &
657 "A. P. Sutton"), &
658 title="Electron-energy-loss spectra and the structural stability of "// &
659 "nickel oxide: An LSDA+U study", &
660 source="Phys. Rev. B", volume="57", pages="1505-1509", &
661 year=1998, doi="10.1103/PhysRevB.57.1505")
662
663 CALL add_reference(key=hunt2003, &
664 authors=s2a("P. Hunt", "M. Sprik", "R. Vuilleumier"), &
665 title="Thermal versus electronic broadening in the density of states of liquid water", &
666 source="Chem. Phys. Lett.", volume="376", pages="68-74", &
667 year=2003, doi="10.1016/S0009-2614(03)00954-0")
668
669 CALL add_reference(key=guidon2008, &
670 authors=s2a("M. Guidon", "F. Schiffmann", "J. Hutter", "J. VandeVondele"), &
671 title="Ab initio molecular dynamics using hybrid density functionals", &
672 source="J. Chem. Phys.", volume="128", pages="214104", &
673 year=2008, doi="10.1063/1.2931945")
674
675 CALL add_reference(key=stewart1982, &
676 authors=s2a("J. J. P. Stewart", "P. Csaszar", "P. Pulay"), &
677 title="Fast semi-empirical calculations", &
678 source="J. Comput. Chem.", volume="3", pages="227-228", &
679 year=1982, doi="10.1002/jcc.540030214")
680
681 CALL add_reference(key=tao2003, &
682 authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), &
683 title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
684 "gradient approximation designed for molecules and solids", &
685 source="Phys. Rev. Lett.", volume="91", pages="146401", &
686 year=2003, doi="10.1103/PhysRevLett.91.146401")
687
688 CALL add_reference(key=vandevondele2006, &
689 authors=s2a("J. VandeVondele", "M. Iannuzzi", "J. Hutter"), &
690 title="Large scale condensed matter calculations using the Gaussian and "// &
691 "augmented plane waves method", &
692 source="Computer Simulations in Condensed Matter Systems: "// &
693 "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", &
694 year=2006, doi="10.1007/3-540-35273-2_8")
695
696 CALL add_reference(key=grimme2006, &
697 authors=s2a("S. Grimme"), &
698 title="Semiempirical GGA-type density functional constructed with "// &
699 "a long-range dispersion correction", &
700 source="J. Comput. Chem.", volume="27", pages="1787-1799", &
701 year=2006, doi="10.1002/jcc.20495")
702
703 CALL add_reference(key=grimme2010, &
704 authors=s2a("S. Grimme", "J. Antony", "S. Ehrlich", "H. Krieg"), &
705 title="A consistent and accurate ab initio parametrization of density "// &
706 "functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
707 source="J. Chem. Phys.", volume="132", pages="154104", &
708 year=2010, doi="10.1063/1.3382344")
709
710 CALL add_reference(key=grimme2011, &
711 authors=s2a("S. Grimme", "S. Ehrlich", "L. Goerigk"), &
712 title="Effect of the damping function in dispersion corrected density functional theory", &
713 source="J. Comput. Chem.", volume="32", pages="1456", &
714 year=2011, doi="10.1002/jcc.21759")
715
716 CALL add_reference(key=grimme2013, &
717 authors=s2a("S. Grimme"), &
718 title="A simplified Tamm-Dancoff density functional approach for the "// &
719 "electronic excitation spectra of very large molecules", &
720 source="J. Chem. Phys.", volume="138", pages="244104", &
721 year=2013, doi="10.1063/1.4811331")
722
723 CALL add_reference(key=grimme2016, &
724 authors=s2a("S. Grimme", "C. Bannwarth"), &
725 title="Ultra-fast computation of electronic spectra for large systems by "// &
726 "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
727 source="J. Chem. Phys.", volume="145", pages="054103", &
728 year=2016, doi="10.1063/1.4959605")
729
730 CALL add_reference(key=grimme2017, &
731 authors=s2a("S. Grimme", "C. Bannwarth", "P. Shushkov"), &
732 title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// &
733 "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// &
734 "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", &
735 source="J. Chem. Theory Comput.", volume="13", pages="1989", &
736 year=2017, doi="10.1021/acs.jctc.7b00118")
737
738 CALL add_reference(key=asgeirsson2017, &
739 authors=s2a("V. Asgeirsson", "C. A. Bauer", "S. Grimme"), &
740 title="Quantum chemical calculation of electron ionization mass spectra "// &
741 "for general organic and inorganic molecules", &
742 source="Chem. Sci.", volume="8", pages="4879-4895", &
743 year=2017, doi="10.1039/C7SC00601B")
744
745 CALL add_reference(key=bannwarth2019, &
746 authors=s2a("C. Bannwarth", "S. Ehlert", "S. Grimme"), &
747 title="GFN2-xTB--An Accurate and Broadly Parametrized Self-Consistent "// &
748 "Tight-Binding Quantum Chemical Method with Multipole Electrostatics "// &
749 "and Density-Dependent Dispersion Contributions", &
750 source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
751 year=2019, doi="10.1021/acs.jctc.8b01176")
752
753 CALL add_reference(key=branduardi2007, &
754 authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
755 title="From A to B in free energy space", &
756 source="J. Chem. Phys.", volume="126", pages="054103", &
757 year=2007, doi="10.1063/1.2432340")
758
759 CALL add_reference(key=schenter2008, &
760 authors=s2a("D. T. Chang", "G. K. Schenter", "B. C. Garrett"), &
761 title="Self-consistent polarization neglect of diatomic differential overlap: "// &
762 "Applications to water clusters", &
763 source="J. Chem. Phys.", volume="128", pages="164111", &
764 year=2008, doi="10.1063/1.2905230")
765
766 CALL add_reference(key=proynov2007, &
767 authors=s2a("E. Proynov", "Z. Gan", "J. Kong"), &
768 title="Analytical representation of the Becke-Roussel exchange functional", &
769 source="Chem. Phys. Lett.", volume="455", pages="103-109", &
770 year=2008, doi="10.1016/j.cplett.2008.02.039")
771
772 CALL add_reference(key=beckeroussel1989, &
773 authors=s2a("A. D. Becke", "M. R. Roussel"), &
774 title="Exchange holes in inhomogeneous systems: A coordinate-space model", &
775 source="Phys. Rev. A", volume="39", pages="3761-3767", &
776 year=1989, doi="10.1103/PhysRevA.39.3761")
777
778 CALL add_reference(key=becke1997, &
779 authors=s2a("A. D. Becke"), &
780 title="Density-functional thermochemistry . 5. "// &
781 "Systematic optimization of exchange-correlation functionals", &
782 source="J. Chem. Phys.", volume="107", pages="8554-8560", &
783 year=1997, doi="10.1063/1.475007")
784
785 CALL add_reference(key=ricci2003, &
786 authors=s2a("A. Ricci", "G. Ciccotti"), &
787 title="Algorithms for Brownian dynamics", &
788 source="Mol. Phys.", volume="101", pages="1927-1931", &
789 year=2003, doi="10.1080/0026897031000108113")
790
791 CALL add_reference(key=kolafa2004, &
792 authors=s2a("J. Kolafa"), &
793 title="Time-reversible always stable predictor-corrector method for "// &
794 "molecular dynamics of polarizable molecules", &
795 source="J. Comput. Chem.", volume="25", pages="335-342", &
796 year=2004, doi="10.1002/jcc.10385")
797
798 CALL add_reference(key=kuhne2007, &
799 authors=s2a(ü"T. D. Khne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), &
800 title="Efficient and accurate Car-Parrinello-like approach to "// &
801 "Born-Oppenheimer molecular dynamics", &
802 source="Phys. Rev. Lett.", volume="98", pages="066401", &
803 year=2007, doi="10.1103/PhysRevLett.98.066401")
804
805 CALL add_reference(key=rengaraj2020, &
806 authors=s2a("V. Rengaraj", "M. Lass", "C. Plessl", "T. D. Kuhne"), &
807 title="Accurate Sampling with Noisy Forces from Approximate Computing", &
808 source="Computation", volume="8", pages="39", &
809 year=2020, doi="10.3390/computation8020039")
810
811 CALL add_reference(key=kunert2003, &
812 authors=s2a("T. Kunert", "R. Schmidt"), &
813 title="Non-adiabatic quantum molecular dynamics: "// &
814 "General formalism and case study H-2(+) in strong laser fields", &
815 source="Eur. Phys. J. D", volume="25", pages="15-24", &
816 year=2003, doi="10.1140/epjd/e2003-00086-8")
817
818 CALL add_reference(key=ceriotti2009, &
819 authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
820 title="Langevin equation with colored noise for constant-temperature "// &
821 "molecular dynamics simulations", &
822 source="Phys. Rev. Lett.", volume="102", pages="020601", &
823 year=2009, doi="10.1103/PhysRevLett.102.020601")
824
825 CALL add_reference(key=ceriotti2009b, &
826 authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
827 title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
828 source="Phys. Rev. Lett.", volume="103", pages="030603", &
829 year=2009, doi="10.1103/PhysRevLett.103.030603")
830
831 CALL add_reference(key=guidon2009, &
832 authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
833 title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// &
834 "Using Gaussian Basis Sets", &
835 source="J. Chem. Theory Comput.", volume="5", pages="3010-3021", &
836 year=2009, doi="10.1021/ct900494g")
837
838 CALL add_reference(key=barducbus2008, &
839 authors=s2a("A. Barducci", "G. Bussi", "M. Parrinello"), &
840 title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
841 source="Phys. Rev. Lett.", volume="100", pages="020603", &
842 year=2008, doi="10.1103/PhysRevLett.100.020603")
843
844 CALL add_reference(key=guidon2010, &
845 authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
846 title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
847 source="J. Chem. Theory Comput.", volume="6", pages="2348-2364", &
848 year=2010, doi="10.1021/ct1002225")
849
850 CALL add_reference(key=marques2012, &
851 authors=s2a("M. A. L. Marques", "M. J. T. Oliveira", "T. Burnus"), &
852 title="LIBXC: A library of exchange and correlation functionals for density functional theory", &
853 source="Comput. Phys. Commun.", volume="183", pages="2272-2281", &
854 year=2012, doi="10.1016/j.cpc.2012.05.007")
855
856 CALL add_reference(key=lehtola2018, &
857 authors=s2a("S. Lehtola", "C. Steigemann", "M. J. T. Oliveira", "M. A. L. Marques"), &
858 title="Recent developments in libxc - A comprehensive library of "// &
859 "functionals for density functional theory", &
860 source="SoftwareX", volume="7", pages="1-5", &
861 year=2018, doi="10.1016/j.softx.2017.11.002")
862
863 CALL add_reference(key=jones2011, &
864 authors=s2a("A. Jones", "B. Leimkuhler"), &
865 title="Adaptive stochastic methods for sampling driven molecular systems", &
866 source="J. Chem. Phys.", volume="135", pages="084125", &
867 year=2011, doi="10.1063/1.3626941")
868
869 CALL add_reference(key=bernstein2012, &
870 authors=s2a("N. Bernstein", "C. Varnai", "I. Solt", "S. A. Winfield", &
871 "M. C. Payne", "I. Simon", "M. Fuxreiter", "G. Csanyi"), &
872 title="QM/MM simulation of liquid water with an adaptive quantum region", &
873 source="Phys. Chem. Chem. Phys.", volume="14", pages="646-656", &
874 year=2012, doi="10.1039/c1cp22600b")
875
876 CALL add_reference(key=bernstein2009, &
877 authors=s2a("N. Bernstein", "J. R. Kermode", "G. Csanyi"), &
878 title="Hybrid atomistic simulation methods for materials systems", &
879 source="Rep. Prog. Phys.", volume="72", pages="026501", &
880 year=2009, doi="10.1088/0034-4885/72/2/026501")
881
882 CALL add_reference(key=dick1958, &
883 authors=s2a("B. G. Dick", "A. W. Overhauser"), &
884 title="Theory of the Dielectric Constants of Alkali Halide Crystals", &
885 source="Phys. Rev.", volume="112", pages="90", &
886 year=1958, doi="10.1103/PhysRev.112.90")
887
888 CALL add_reference(key=mitchell1993, &
889 authors=s2a("P. J. Mitchell", "D. Fincham"), &
890 title="Shell model simulations by adiabatic dynamics", &
891 source="J. Phys. Condens. Matter", volume="5", pages="1031", &
892 year=1993, doi="10.1088/0953-8984/5/8/006")
893
894 CALL add_reference(key=devynck2012, &
895 authors=s2a("F. Devynck", "M. Iannuzzi", "M. Krack"), &
896 title="Frenkel pair recombinations in UO2: Importance of explicit "// &
897 "description of polarizability in core-shell molecular dynamics simulations", &
898 source="Phys. Rev. B", volume="85", pages="184103", &
899 year=2012, doi="10.1103/PhysRevB.85.184103")
900
901 CALL add_reference(key=vandevondele2012, &
902 authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), &
903 title="Linear Scaling Self-Consistent Field Calculations with "// &
904 "Millions of Atoms in the Condensed Phase", &
905 source="J. Chem. Theory Comput.", volume="8", pages="3565-3573", &
906 year=2012, doi="10.1021/ct200897x")
907
908 CALL add_reference(key=niklasson2003, &
909 authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), &
910 title="Trace resetting density matrix purification in O(N) self-consistent-field theory", &
911 source="J. Chem. Phys.", volume="118", pages="8611-8620", &
912 year=2003, doi="10.1063/1.1559913")
913
914 CALL add_reference(key=shao2003, &
915 authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), &
916 title="Curvy steps for density matrix-based energy minimization: "// &
917 "Application to large-scale self-consistent-field calculations", &
918 source="J. Chem. Phys.", volume="118", pages="6144-6151", &
919 year=2003, doi="10.1063/1.1558476")
920
921 CALL add_reference(key=vandevondele2002, &
922 authors=s2a("J. VandeVondele", "U. Rothlisberger"), &
923 title="Canonical adiabatic free energy sampling (CAFES): "// &
924 "A novel method for the exploration of free energy surfaces", &
925 source="J. Phys. Chem. B", volume="106", pages="203-208", &
926 year=2002, doi="10.1021/jp013346k")
927
928 CALL add_reference(key=dion2004, &
929 authors=s2a("M. Dion", "H. Rydberg", "E. Schroder", "D. C. Langreth", "B. I. Lundqvist"), &
930 title="Van der Waals density functional for general geometries", &
931 source="Phys. Rev. Lett.", volume="92", pages="246401", &
932 year=2004, doi="10.1103/PhysRevLett.92.246401")
933
934 CALL add_reference(key=romanperez2009, &
935 authors=s2a("G. Roman-Perez", "J. M. Soler"), &
936 title="Efficient Implementation of a van der Waals Density Functional: "// &
937 "Application to Double-Wall Carbon Nanotubes", &
938 source="Phys. Rev. Lett.", volume="103", pages="096102", &
939 year=2009, doi="10.1103/PhysRevLett.103.096102")
940
941 CALL add_reference(key=delben2012, &
942 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
943 title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
944 "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
945 source="J. Chem. Theory Comput.", volume="8", pages="4177-4188", &
946 year=2012, doi="10.1021/ct300531w")
947
948 CALL add_reference(key=sabatini2013, &
949 authors=s2a("R. Sabatini", "T. Gorni", "S. de Gironcoli"), &
950 title="Nonlocal van der Waals density functional made simple and efficient", &
951 source="Phys. Rev. B", volume="87", pages="041108(R)", &
952 year=2013, doi="10.1103/PhysRevB.87.041108")
953
954 CALL add_reference(key=walewski2014, &
955 authors=s2a("L. Walewski", "H. Forbert", "D. Marx"), &
956 title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", &
957 source="Comput. Phys. Commun.", volume="185", pages="884-899", &
958 year=2014, doi="10.1016/j.cpc.2013.12.011")
959
960 CALL add_reference(key=delben2013, &
961 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
962 title="Electron Correlation in the Condensed Phase from a Resolution of "// &
963 "Identity Approach Based on the Gaussian and Plane Waves Scheme", &
964 source="J. Chem. Theory Comput.", volume="9", pages="2654-2671", &
965 year=2013, doi="10.1021/ct4002202")
966
967 CALL add_reference(key=kikuchi2009, &
968 authors=s2a("Y. Kikuchi", "Y. Imamura", "H. Nakai"), &
969 title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// &
970 "Mulliken-, Grid-, and Conventional Energy Density Analyses", &
971 source="Int. J. Quantum Chem.", volume="109", pages="2464-2473", &
972 year=2009, doi="10.1002/qua.22017")
973
974 CALL add_reference(key=putrino2000, &
975 authors=s2a("A. Putrino", "D. Sebastiani", "M. Parrinello"), &
976 title="Generalized Variational Density Functional Perturbation Theory", &
977 source="J. Chem. Phys.", volume="113", pages="7102-7109", &
978 year=2000, doi="10.1063/1.1312830")
979
980 CALL add_reference(key=tran2013, &
981 authors=s2a("F. Tran", "J. Hutter"), &
982 title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", &
983 source="J. Chem. Phys.", volume="138", pages="204103", &
984 year=2013, doi="10.1063/1.4807332")
985
986 CALL add_reference(key=putrino2002, &
987 authors=s2a("A. Putrino", "M. Parrinello"), &
988 title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
989 source="Phys. Rev. Lett.", volume="88", pages="176401", &
990 year=2002, doi="10.1103/PhysRevLett.88.176401")
991
992 CALL add_reference(key=sebastiani2001, &
993 authors=s2a("D. Sebastiani", "M. Parrinello"), &
994 title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
995 source="J. Phys. Chem. A", volume="105", pages="1951-1958", &
996 year=2001, doi="10.1021/jp002807j")
997
998 CALL add_reference(key=weber2009, &
999 authors=s2a("V. Weber", "M. Iannuzzi", "S. Giani", "J. Hutter", "R. Declerck", "M. Waroduier"), &
1000 title="Magnetic Linear Response Properties Calculations with the "// &
1001 "Gaussian and Augmanted-Plane-Wave Method", &
1002 source="J. Chem. Phys.", volume="131", pages="014106", &
1003 year=2009, doi="10.1063/1.3156803")
1004
1005 CALL add_reference(key=golze2013, &
1006 authors=s2a("D. Golze", "M. Iannuzzi", "M. T. Nguyen", "D. Passerone", "J. Hutter"), &
1007 title="Simulation of Adsorption Processes at Metallic Interfaces: "// &
1008 "An Image Charge Augmented QM/MM Approach", &
1009 source="J. Chem. Theory Comput.", volume="9", pages="5086-5097", &
1010 year=2013, doi="10.1021/ct400698y")
1011
1012 CALL add_reference(key=golze2015, &
1013 authors=s2a("D. Golze", "J. Hutter", "M. Iannuzzi"), &
1014 title="Wetting of water on hexagonal boron nitride@Rh(111): "// &
1015 "a QM/MM model based on atomic charges derived for nano-structured substrates", &
1016 source="Phys. Chem. Chem. Phys.", volume="17", pages="14307-14316", &
1017 year=2015, doi="10.1039/C4CP04638B")
1018
1019 CALL add_reference(key=golze2017a, &
1020 authors=s2a("D. Golze", "N. Benedikter", "M. Iannuzzi", "J. Wilhelm", "J. Hutter"), &
1021 title="Fast evaluation of solid harmonic Gaussian integrals for local "// &
1022 "resolution-of-the-identity methods and range-separated hybrid functionals", &
1023 source="J. Chem. Phys.", volume="146", pages="034105", &
1024 year=2017, doi="10.1063/1.4973510")
1025
1026 CALL add_reference(key=golze2017b, &
1027 authors=s2a("D. Golze", "M. Iannuzzi", "J. Hutter"), &
1028 title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// &
1029 "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", &
1030 source="J. Chem. Theory Comput.", volume="13", pages="2202-2214", &
1031 year=2017, doi="10.1021/acs.jctc.7b00148")
1032
1033 CALL add_reference(key=fattebert2002, &
1034 authors=s2a("J. L. Fattebert", "F. Gygi"), &
1035 title="Density functional theory for efficient ab initio "// &
1036 "molecular dynamics simulations in solution", &
1037 source="J. Comput. Chem.", volume="23", pages="662-666", &
1038 year=2002, doi="10.1002/jcc.10069")
1039
1040 CALL add_reference(key=andreussi2012, &
1041 authors=s2a("O. Andreussi", "I. Dabo", "N. Marzari"), &
1042 title="Revised self-consistent continuum solvation in electronic-structure calculations", &
1043 source="J. Chem. Phys.", volume="136", pages="064102", &
1044 year=2012, doi="10.1063/1.3676407")
1045
1046 CALL add_reference(key=tuckerman1992, &
1047 authors=s2a("M. Tuckerman", "B. J. Berne", "G. J. Martyna"), &
1048 title="Reversible multiple time scale molecular dynamics", &
1049 source="J. Chem. Phys.", volume="97", pages="1990-2001", &
1050 year=1992, doi="10.1063/1.463137")
1051
1052 CALL add_reference(key=goedecker2004, &
1053 authors=s2a("S. Goedecker"), &
1054 title="Minima hopping: An efficient search method for the global minimum of "// &
1055 "the potential energy surface of complex molecular systems", &
1056 source="J. Chem. Phys.", volume="120", pages="9911-9917", &
1057 year=2004, doi="10.1063/1.1724816")
1058
1059 CALL add_reference(key=khaliullin2007, &
1060 authors=s2a("R. Z. Khaliullin", "E. A. Cobar", "R. C. Lochan", &
1061 "A. T. Bell", "M. Head-Gordon"), &
1062 title="Unravelling the origin of intermolecular interactions using "// &
1063 "absolutely localized molecular orbitals", &
1064 source="J. Phys. Chem. A", volume="111", pages="8753-8765", &
1065 year=2007, doi="10.1021/jp073685z")
1066
1067 CALL add_reference(key=khaliullin2008, &
1068 authors=s2a("R. Z. Khaliullin", "A. T. Bell", "M. Head-Gordon"), &
1069 title="Analysis of charge transfer effects in molecular complexes "// &
1070 "based on absolutely localized molecular orbitals", &
1071 source="J. Chem. Phys.", volume="128", pages="184112", &
1072 year=2008, doi="10.1063/1.2912041")
1073
1074 CALL add_reference(key=khaliullin2013, &
1075 authors=s2a("R. Z. Khaliullin", "J. VandeVondele", "J. Hutter"), &
1076 title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
1077 source="J. Chem. Theory Comput.", volume="9", pages="4421-4427", &
1078 year=2013, doi="10.1021/ct400595k")
1079
1080 CALL add_reference(key=hutter2014, &
1081 authors=s2a("J. Hutter", "M. Iannuzzi", "F. Schiffmann", "J. VandeVondele"), &
1082 title="CP2K: atomistic simulations of condensed matter systems", &
1083 source="WIREs Comput Mol Sci.", volume="4", pages="15-25", &
1084 year=2014, doi="10.1002/wcms.1159")
1085
1086 CALL add_reference(key=kantorovich2008, &
1087 authors=s2a("L. Kantorovich"), &
1088 title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", &
1089 source="Phys. Rev. B", volume="78", pages="094304", &
1090 year=2008, doi="10.1103/PhysRevB.78.094304")
1091
1092 CALL add_reference(key=kantorovich2008a, &
1093 authors=s2a("L. Kantorovich", "N. Rompotis"), &
1094 title="Generalized Langevin equation for solids. II. Stochastic boundary "// &
1095 "conditions for nonequilibrium molecular dynamics simulations", &
1096 source="Phys. Rev. B", volume="78", pages="094305", &
1097 year=2008, doi="10.1103/PhysRevB.78.094305")
1098
1099 CALL add_reference(key=niklasson2014, &
1100 authors=s2a("E. Rubensson", "A. Niklasson"), &
1101 title="Interior Eigenvalues from Density Matrix Expansions in "// &
1102 "Quantum Mechanical Molecular Dynamics", &
1103 source="SIAM J. Sci. Comput.", volume="36", pages="B147-B170", &
1104 year=2014, doi="10.1137/130911585")
1105
1106 CALL add_reference(key=borstnik2014, &
1107 authors=s2a("U. Borstnik", "J. VandeVondele", "V. Weber", "J. Hutter"), &
1108 title="Sparse matrix multiplication: The distributed block-compressed sparse row library", &
1109 source="Parallel Comput.", volume="40", pages="47-58", &
1110 year=2014, doi="10.1016/j.parco.2014.03.012")
1111
1112 CALL add_reference(key=rayson2009, &
1113 authors=s2a("M. J. Rayson", "P. R. Briddon"), &
1114 title="Highly efficient method for Kohn-Sham density functional "// &
1115 "calculations of 500-10 000 atom systems", &
1116 source="Phys. Rev. B", volume="80", pages="205104", &
1117 year=2009, doi="10.1103/PhysRevB.80.205104")
1118
1119 CALL add_reference(key=merlot2014, &
1120 authors=s2a("P. Merlot", "R. Izsak", "A. Borgo", &
1121 "T. Kjaergaard", "T. Helgaker", "S. Reine"), &
1122 title="Charge-constrained auxiliary-density-matrix methods for the "// &
1123 "Hartree-Fock exchange contribution", &
1124 source="J. Chem. Phys.", volume="141", pages="094104", &
1125 year=2014, doi="10.1063/1.4894267")
1126
1127 CALL add_reference(key=lin2009, &
1128 authors=s2a("L. Lin", "J. F. Lu", "L. X. Ying", "R. Car", "W. N. E"), &
1129 title="Fast algorithm for extracting the diagonal of the inverse matrix with "// &
1130 "application to the electronic structure analysis of metallic systems", &
1131 source="Commun. Math. Sci.", volume="7", pages="755-777", &
1132 year=2009, doi="10.4310/CMS.2009.v7.n3.a12")
1133
1134 CALL add_reference(key=lin2013, &
1135 authors=s2a("L. Lin", "M. Chen", "C. Yang", "L. He"), &
1136 title="Accelerating atomic orbital-based electronic structure calculation "// &
1137 "via pole expansion and selected inversion", &
1138 source="J. Phys. Condens. Matter", volume="25", pages="295501", &
1139 year=2013, doi="10.1088/0953-8984/25/29/295501")
1140
1141 CALL add_reference(key=delben2015, &
1142 authors=s2a("M. Del Ben", "O. Schuett", "T. Wentz", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1143 title="Enabling simulation at the fifth rung of DFT: "// &
1144 "Large scale RPA calculations with excellent time to solution", &
1145 source="Comput. Phys. Commun.", volume="187", pages="120-129", &
1146 year=2015, doi="10.1016/j.cpc.2014.10.021")
1147
1148 CALL add_reference(key=souza2002, &
1149 authors=s2a("I. Souza", "J. Iniguez", "D. Vanderbilt"), &
1150 title="First-principles approach to insulators in finite electric fields", &
1151 source="Phys. Rev. Lett.", volume="89", pages="117602", &
1152 year=2002, doi="10.1103/PhysRevLett.89.117602")
1153
1154 CALL add_reference(key=umari2002, &
1155 authors=s2a("P. Umari", "A. Pasquarello"), &
1156 title="Ab initio molecular dynamics in a finite homogeneous electric field", &
1157 source="Phys. Rev. Lett.", volume="89", pages="157602", &
1158 year=2002, doi="10.1103/PhysRevLett.89.157602")
1159
1160 CALL add_reference(key=stengel2009, &
1161 authors=s2a("M. Stengel", "N. A. Spaldin", "D. Vanderbilt"), &
1162 title="Ab initio molecular dynamics in a finite homogeneous electric field "// &
1163 "Electric displacement as the fundamental variable in electronic-structure calculations", &
1164 source="Nat. Phys.", volume="5", pages="304-308", &
1165 year=2009, doi="10.1038/NPHYS1185")
1166
1167 CALL add_reference(key=luber2014, &
1168 authors=s2a("S. Luber", "M. Iannuzzi", "J. Hutter"), &
1169 title="Raman spectra from ab initio molecular dynamics and its "// &
1170 "application to liquid S-methyloxirane", &
1171 source="J. Chem. Phys.", volume="141", pages="094503", &
1172 year=2014, doi="10.1063/1.4894425")
1173
1174 CALL add_reference(key=berghold2011, &
1175 authors=s2a("G. Berghold", "M. Parrinello", "J. Hutter"), &
1176 title="Polarized atomic orbitals for linear scaling methods", &
1177 source="J. Chem. Phys.", volume="116", pages="1800-1810", &
1178 year=2002, doi="10.1063/1.1431270")
1179
1180 CALL add_reference(key=delben2015b, &
1181 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1182 title="Forces and stress in second order Moller-Plesset perturbation theory "// &
1183 "for condensed phase systems within the resolution-of-identity "// &
1184 "Gaussian and plane waves approach", &
1185 source="J. Chem. Phys.", volume="143", pages="102803", &
1186 year=2015, doi="10.1063/1.4919238")
1187
1188 CALL add_reference(key=campana2009, &
1189 authors=s2a("C. Campana", "B. Mussard", "T. K. Woo"), &
1190 title="Electrostatic Potential Derived Atomic Charges for "// &
1191 "Periodic Systems Using a Modified Error Functional", &
1192 source="J. Chem. Theory Comput.", volume="5", pages="2866", &
1193 year=2009, doi="10.1021/ct9003405")
1194
1195 CALL add_reference(key=schiffmann2015, &
1196 authors=s2a("F. Schiffmann", "J. VandeVondele"), &
1197 title="Efficient preconditioning of the electronic structure problem in "// &
1198 "large scale ab initio molecular dynamics simulations", &
1199 source="J. Chem. Phys.", volume="142", pages="244117", &
1200 year=2015, doi="10.1063/1.4922988")
1201
1202 CALL add_reference(key=bruck2014, &
1203 authors=s2a("S. Bruck", "M. Calderara", "M. H. Bani-Hashemian", "J. VandeVondele", "M. Luisier"), &
1204 title="Towards ab-initio simulations of nanowire field-effect transistors", &
1205 source="2014 International Workshop on Computational Electronics (IWCE)", &
1206 year=2014, doi="10.1109/IWCE.2014.6865831")
1207
1208 CALL add_reference(key=rappe1992, &
1209 authors=s2a("A. K. Rappe", "C. J. Casewit", "K. S. Colwell", "W. A. Goddard", "W. M. Skiff"), &
1210 title="UFF, a full periodic table force field for molecular mechanics "// &
1211 "and molecular dynamics simulations", &
1212 source="J. Am. Chem. Soc.", volume="114", pages="10024-10035", &
1213 year=1992, doi="10.1021/ja00051a040")
1214
1215 CALL add_reference(key=monkhorst1976, &
1216 authors=s2a("H. J. Monkhorst", "J. D. Pack"), &
1217 title="Special points for Brillouin-zone integrations", &
1218 source="Phys. Rev. B", volume="13", pages="5188-5192", &
1219 year=1976, doi="10.1103/PhysRevB.13.5188")
1220
1221 CALL add_reference(key=macdonald1978, &
1222 authors=s2a("A. H. MacDonald"), &
1223 title="Comment on special points for Brillouin-zone integrations", &
1224 source="Phys. Rev. B", volume="18", pages="5897-5899", &
1225 year=1978, doi="10.1103/PhysRevB.18.5897")
1226
1227 CALL add_reference(key=gilbert2008, &
1228 authors=s2a("A. T. B. Gilbert", "N. A. Besley", "P. M. W. Gill"), &
1229 title="Self-consistent field calculations of excited states using the "// &
1230 "maximum overlap method (MOM)", &
1231 source="J. Phys. Chem. A", volume="112", pages="13164-13171", &
1232 year=2008, doi="10.1021/jp801738f")
1233
1234 CALL add_reference(key=barca2018, &
1235 authors=s2a("G. M. J. Barca", "A. T. B. Gilbert", "P. M. W. Gill"), &
1236 title="Simple models for difficult electronic excitations", &
1237 source="J. Chem. Theory Comput.", volume="14", pages="1501-1509", &
1238 year=2018, doi="10.1021/acs.jctc.7b00994")
1239
1240 CALL add_reference(key=schonherr2014, &
1241 authors=s2a("M. Schonherr", "B. Slater", "J. Hutter", "J. VandeVondele"), &
1242 title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// &
1243 "and an Assessment of Density Functional Theory", &
1244 source="J. Phys. Chem. B", volume="118", pages="590-596", &
1245 year=2014, doi="10.1021/jp4103355")
1246
1247 CALL add_reference(key=ceriotti2014, &
1248 authors=s2a("M. Ceriotti", "J. More", "D. E. Manolopoulos"), &
1249 title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", &
1250 source="Comput. Phys. Commun.", volume="185", pages="1019-1026", &
1251 year=2014, doi="10.1016/j.cpc.2013.10.027")
1252
1253 CALL add_reference(key=banihashemian2016, &
1254 authors=s2a("M. H. Bani-Hashemian", "S. Bruck", "M. Luisier", "J. VandeVondele"), &
1255 title="A generalized Poisson solver for first-principles device simulations", &
1256 source="J. Chem. Phys.", volume="144", pages="044113", &
1257 year=2016, doi="10.1063/1.4940796")
1258
1259 CALL add_reference(key=kapil2016, &
1260 authors=s2a("V. Kapil", "J. VandeVondele", "M. Ceriotti"), &
1261 title="Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps "// &
1262 "in real and imaginary time: Using density functional theory to accelerate wavefunction methods", &
1263 source="J. Chem. Phys.", volume="144", pages="054111", &
1264 year=2016, doi="10.1063/1.4941091")
1265
1266 CALL add_reference(key=heinzmann1976, &
1267 authors=s2a("R. Heinzmann", "R. Ahlrichs"), &
1268 title="Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
1269 source="Theoret. Chim. Acta", volume="42", pages="33-45", &
1270 year=1976, doi="10.1007/BF00548289")
1271
1272 CALL add_reference(key=ehrhardt1985, &
1273 authors=s2a("C. Ehrhardt", "R. Ahlrichs"), &
1274 title="Population analysis based on occupation numbers II. Relationship between shared "// &
1275 "electron numbers and bond energies and characterization of hypervalent contributions", &
1276 source="Theoret. Chim. Acta", volume="68", pages="231-245", &
1277 year=1985, doi="10.1007/BF00526774")
1278
1279 CALL add_reference(key=rybkin2016, &
1280 authors=s2a("V. V. Rybkin", "J. VandeVondele"), &
1281 title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// &
1282 "From Molecular Radicals to F-Centers in Solids", &
1283 source="J. Chem. Theory Comput.", volume="12", pages="2214-2223", &
1284 year=2016, doi="10.1021/acs.jctc.6b00015")
1285
1286 CALL add_reference(key=west2006, &
1287 authors=s2a("D. West", "S. K. Estreicher"), &
1288 title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// &
1289 " Hydrogen-Related Modes in Si", &
1290 source="Phys. Rev. Lett.", volume="96", pages="115504", &
1291 year=2006, doi="10.1103/PhysRevLett.96.115504")
1292
1293 CALL add_reference(key=bates2013, &
1294 authors=s2a("J. E. Bates"), &
1295 title="Communication: Random phase approximation renormalized many-body perturbation theory", &
1296 source="J. Chem. Phys.", volume="139", pages="171103", &
1297 year=2013, doi="10.1063/1.4827254")
1298
1299 CALL add_reference(key=andermatt2016, &
1300 authors=s2a("S. Andermatt", "J. Cha", "F. Schiffmann", "J. VandeVondele"), &
1301 title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// &
1302 "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", &
1303 source="J. Chem. Theory Comput.", volume="12", pages="3214-3227", &
1304 year=2016, doi="10.1021/acs.jctc.6b00398")
1305
1306 CALL add_reference(key=zhu2016, &
1307 authors=s2a("L. Zhu", "M. Amsler", "T. Fuhrer", "B. Schaefer", "S. Faraji", "S. Rostami", &
1308 "S. A. Ghasemi", "A. Sadeghi", "M. Grauzinyte", "C. Wolverton", "S. Goedecker"), &
1309 title="A fingerprint based metric for measuring similarities of crystalline structures", &
1310 source="J. Chem. Phys.", volume="144", pages="034203", &
1311 year=2016, doi="10.1063/1.4940026")
1312
1313 CALL add_reference(key=schuett2016, &
1314 authors=s2a("O. Schuett", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1315 title="GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
1316 source="Electronic Structure Calculations on Graphics Processing Units", pages="173-190", &
1317 year=2016, doi="10.1002/9781118670712.ch8")
1318
1319 CALL add_reference(key=schran2020a, &
1320 authors=s2a("C. Schran", "J. Behler", "D. Marx"), &
1321 title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// &
1322 "Protonated Water Clusters as Testing Ground", &
1323 source="J. Chem. Theory Comput.", volume="16", pages="88-99", &
1324 year=2020, doi="10.1021/acs.jctc.9b00805")
1325
1326 CALL add_reference(key=schran2020b, &
1327 authors=s2a("C. Schran", "K. Brezina", "O. Marsalek"), &
1328 title="Committee neural network potentials control generalization errors and enable active learning", &
1329 source="J. Chem. Phys.", volume="153", pages="104105", &
1330 year=2020, doi="10.1063/5.0016004")
1331
1332 CALL add_reference(key=behler2007, &
1333 authors=s2a("J. Behler", "M. Parrinello"), &
1334 title="Generalized neural-network representation of high-dimensional potential-energy surfaces", &
1335 source="Phys. Rev. Lett.", volume="98", pages="146401", &
1336 year=2007, doi="10.1103/PhysRevLett.98.146401")
1337
1338 CALL add_reference(key=behler2011, &
1339 authors=s2a("J. Behler"), &
1340 title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", &
1341 source="J. Chem. Phys.", volume="134", pages="074106", &
1342 year=2011, doi="10.1063/1.3553717")
1343
1344 CALL add_reference(key=lu2004, &
1345 authors=s2a("W. C. Lu", "C. Z. Wang", "M. W. Schmidt", "L. Bytautas", "K. M. Ho", "K. Ruedenberg"), &
1346 title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// &
1347 "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
1348 source="J. Chem. Phys.", volume="120", pages="2629-2637", &
1349 year=2004, doi="10.1063/1.1638731")
1350
1351 CALL add_reference(key=migliore2009, &
1352 authors=s2a("A. Migliore"), &
1353 title="Full-electron calculation of effective electronic couplings and excitation energies of charge "// &
1354 "transfer states: Application to hole transfer in DNA stacks ", &
1355 source="J. Chem. Phys.", volume="131", pages="114113", &
1356 year=2009, doi="10.1063/1.3232007")
1357
1358 CALL add_reference(key=mavros2015, &
1359 authors=s2a("M. G. Mavros", "T. Van Voorhis"), &
1360 title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
1361 source="J. Chem. Phys.", volume="143", pages="231102", &
1362 year=2015, doi="10.1063/1.4938103")
1363
1364 CALL add_reference(key=becke1988b, &
1365 authors=s2a("A. D. Becke"), &
1366 title="A multicenter numerical integration scheme for polyatomic molecules", &
1367 source="J. Chem. Phys.", volume="88", pages="2547-2553", &
1368 year=1988, doi="10.1063/1.454033")
1369
1370 CALL add_reference(key=holmberg2017, &
1371 authors=s2a("N. Holmberg", "K. Laasonen"), &
1372 title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// &
1373 "Condensed Phase Electron Transfer Reactions", &
1374 source="J. Chem. Theory Comput.", volume="13", pages="587-601", &
1375 year=2017, doi="10.1021/acs.jctc.6b01085")
1376
1377 CALL add_reference(key=marek2014, &
1378 authors=s2a("A. Marek", "V. Blum", "R. Johanni", "V. Havu", "B. Lang", &
1379 "T. Auckenthaler", "A. Heinecke", "H. Bungartz", "H. Lederer"), &
1380 title="The ELPA library: scalable parallel eigenvalue solutions for "// &
1381 "electronic structure theory and computational science", &
1382 source="J. Phys. Condens. Matter", volume="26", pages="213201", &
1383 year=2014, doi="10.1088/0953-8984/26/21/213201")
1384
1385 CALL add_reference(key=vanvoorhis2015, &
1386 authors=s2a("T. VanVoorhis", "M. Welborn", "J. Chen", "L. Wang"), &
1387 title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", &
1388 source="J. Comput. Chem.", volume="36", pages="934-939", &
1389 year=2015, doi="10.1002/jcc.23887")
1390
1391 CALL add_reference(key=stoychev2016, &
1392 authors=s2a("G. L. Stoychev", "A. A. Auer", "F. Neese"), &
1393 title="Automatic Generation of Auxiliary Basis Sets", &
1394 source="J. Chem. Theory Comput.", volume="13", pages="554-562", &
1395 year=2017, doi="10.1021/acs.jctc.6b01041")
1396
1397 CALL add_reference(key=kondov2007, &
1398 authors=s2a("I. Kondov", "M. Cizek", "C. Benesch", "H. Wang", "M. Thoss"), &
1399 title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// &
1400 "First-principles description and application to coumarin 343-TiO2", &
1401 source="J. Phys. Chem. C", volume="111", pages="11970-11981", &
1402 year=2007, doi="10.1021/jp072217m")
1403
1404 CALL add_reference(key=futera2017, &
1405 authors=s2a("Z. Futera", "J. Blumberger"), &
1406 title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// &
1407 "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", &
1408 source="J. Phys. Chem. C", volume="121", pages="19677-19689", &
1409 year=2017, doi="10.1021/acs.jpcc.7b06566")
1410
1411 CALL add_reference(key=bailey2006, &
1412 authors=s2a("A. R. Rocha", "V. M. Garcia-Suarez", "S. Bailey", "C. Lambert", "J. Ferrer", "S. Sanvito"), &
1413 title="Spin and molecular electronics in atomically generated orbital landscapes", &
1414 source="Phys. Rev. B", volume="73", pages="085414", &
1415 year=2006, doi="10.1103/PhysRevB.73.085414")
1416
1417 CALL add_reference(key=papior2017, &
1418 authors=s2a("N. Papior", "N. Lorente", "T. Frederiksen", "A. Garcia", "M. Brandbyge"), &
1419 title="Improvements on non-equilibrium and transport Green function techniques", &
1420 source="Comput. Phys. Commun.", volume="212", pages="8-24", &
1421 year=2017, doi="10.1016/j.cpc.2016.09.022")
1422
1423 CALL add_reference(key=brieuc2016, &
1424 authors=s2a("F. Brieuc", "H. Dammak", "M. Hayoun"), &
1425 title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
1426 source="J. Chem. Theory Comput.", volume="12", pages="1351-1359", &
1427 year=2016, doi="10.1021/acs.jctc.5b01146")
1428
1429 CALL add_reference(key=huang2011, &
1430 authors=s2a("C. Huang", "M. Pavone", "E. A. Carter"), &
1431 title="Quantum mechanical embedding theory based on a unique embedding potential", &
1432 source="J. Chem. Phys.", volume="134", pages="154110", &
1433 year=2011, doi="10.1063/1.3577516")
1434
1435 CALL add_reference(key=heaton_burgess2007, &
1436 authors=s2a("T. Heaton-Burgess", "F. A. Bulat", "W. T. Yang"), &
1437 title="Optimized effective potentials in finite basis sets", &
1438 source="Phys. Rev. Lett.", volume="98", pages="256401", &
1439 year=2007, doi="10.1103/PhysRevLett.98.256401")
1440
1441 CALL add_reference(key=scheiber2018, &
1442 authors=s2a("H. Scheiber", "Y. Shi", "R. Z. Khaliullin"), &
1443 title="Compact orbitals enable low-cost linear-scaling ab initio "// &
1444 "molecular dynamics for weakly-interacting systems", &
1445 source="J. Chem. Phys.", volume="148", pages="231103", &
1446 year=2018, doi="10.1063/1.5029939")
1447
1448 CALL add_reference(key=schuett2018, &
1449 authors=s2a("O. Schuett", "J. VandeVondele"), &
1450 title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// &
1451 "Density Functional Theory Simulation", &
1452 source="J. Chem. Theory Comput.", volume="14", pages="4168-4175", &
1453 year=2018, doi="10.1021/acs.jctc.8b00378")
1454
1455 CALL add_reference(key=holmberg2018, &
1456 authors=s2a("N. Holmberg", "K. Laasonen"), &
1457 title="Diabatic model for electrochemical hydrogen evolution based on "// &
1458 "constrained DFT configuration interaction", &
1459 source="J. Chem. Phys.", volume="149", pages="104702", &
1460 year=2018, doi="10.1063/1.5038959")
1461
1462 CALL add_reference(key=togo2018, &
1463 authors=s2a("A. Togo", "I. Tanaka"), &
1464 title="Spglib : a software library for crystal symmetry search", &
1465 source="arXiv", pages="1808.01590", &
1466 year=2018)
1467
1468 CALL add_reference(key=staub2019, &
1469 authors=s2a("R. Staub", "M. Iannuzzi", "R. Z. Khaliullin", "S. N. Steinmann"), &
1470 title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// &
1471 "by Block Localized Wave Functions", &
1472 source="J. Chem. Theory Comput.", volume="15", pages="265-275", &
1473 year=2019, doi="10.1021/acs.jctc.8b00957")
1474
1475 CALL add_reference(key=clabaut2020, &
1476 authors=s2a("P. Clabaut", "P. Fleurat-Lessard", "C. Michel", "S. N. Steinmann"), &
1477 title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
1478 source="J. Chem. Theory Comput.", volume="16", pages="4565-4578", &
1479 year=2020, doi="10.1021/acs.jctc.0c00091")
1480
1481 CALL add_reference(key=clabaut2021, &
1482 authors=s2a("P. Clabaut"), &
1483 title="Solvation and adsorptions at the solid/water interface: Developments and applications", &
1484 source=é"Ph.D. thesis at Universit de Lyon", &
1485 year=2021)
1486
1487 CALL add_reference(key=richters2018, &
1488 authors=s2a("D. Richters", "M. Lass", "A. Walther", "C. Plessl", "T. D. Kuehne"), &
1489 title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// &
1490 "Symmetric Positive Definite Matrices", &
1491 source="Commun. Comput. Phys.", volume="25", pages="564-585", &
1492 year=2018, doi="10.4208/cicp.OA-2018-0053")
1493
1494 CALL add_reference(key=kruse2012, &
1495 authors=s2a("H. Kruse", "S. Grimme"), &
1496 title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// &
1497 "in Hartree-Fock and density functional theory calculations for large systems", &
1498 source="J. Chem. Phys.", volume="136", pages="154101", &
1499 year=2012, doi="10.1063/1.3700154")
1500
1501 CALL add_reference(key=ren2011, &
1502 authors=s2a("X. Ren", "A. Tkatchenko", "P. Rinke", "M. Scheffler"), &
1503 title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// &
1504 "The Importance of Single Excitations", &
1505 source="Phys. Rev. Lett.", volume="106", pages="153003", &
1506 year=2011, doi="10.1103/PhysRevLett.106.153003")
1507
1508 CALL add_reference(key=ren2013, &
1509 authors=s2a("X. Ren", "P. Rinke", "G. Scuseria", "M. Scheffler"), &
1510 title="Renormalized second-order perturbation theory for the electron correlation energy: "// &
1511 "Concept, implementation, and benchmarks", &
1512 source="Phys. Rev. B", volume="88", pages="035120", &
1513 year=2013, doi="10.1103/PhysRevB.88.035120")
1514
1515 CALL add_reference(key=martin2003, &
1516 authors=s2a("R. L. Martin"), &
1517 title="Natural transition orbitals", &
1518 source="J. Chem. Phys.", volume="118", pages="4775-4777", &
1519 year=2003, doi="10.1063/1.1558471")
1520
1521 CALL add_reference(key=cohen2000, &
1522 authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), &
1523 title="Total energy density as an interpretative tool", &
1524 source="J. Chem. Phys.", volume="113", pages="2990", &
1525 year=2000, doi="10.1063/1.1286805")
1526
1527 CALL add_reference(key=rogers2002, &
1528 authors=s2a("C. L. Rogers", "A. M. Rappe"), &
1529 title="Geometric formulation of quantum stress fields", &
1530 source="Phys. Rev. B", volume="65", pages="224117", &
1531 year=2002, doi="10.1103/PhysRevB.65.224117")
1532
1533 CALL add_reference(key=filippetti2000, &
1534 authors=s2a("A. Filippetti", "V. Fiorentini"), &
1535 title="Theory and applications of the stress density", &
1536 source="Phys. Rev. B", volume="61", pages="8433", &
1537 year=2000, doi="10.1103/PhysRevB.61.8433")
1538
1539 CALL add_reference(key=limpanuparb2011, &
1540 authors=s2a("T. Limpanuparb", "P. M. W. Gill"), &
1541 title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
1542 source="J. Chem. Theory Comput.", volume="7", pages="2353-2357", &
1543 year=2011, doi="10.1021/ct200305n")
1544
1545 CALL add_reference(key=yin2017, &
1546 authors=s2a("W. Yin", "M. Krack", "X. Li", "L. Chen", "L. Liu"), &
1547 title="Periodic continuum solvation model integrated with "// &
1548 "first-principles calculations for solid surfaces", &
1549 source="Prog. Nat. Sci.", volume="27", pages="283-288", &
1550 year=2017, doi="10.1016/j.pnsc.2017.03.003")
1551
1552 CALL add_reference(key=goerigk2017, &
1553 authors=s2a("L. Goerigk", "A. Hansen", "C. Bauer", &
1554 "S. Ehrlich", "A. Najibi", "S. Grimme"), &
1555 title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// &
1556 "general main group thermochemistry, kinetics and noncovalent interactions", &
1557 source="Phys. Chem. Chem. Phys.", volume="19", pages="32184-32215", &
1558 year=2017, doi="10.1039/C7CP04913G")
1559
1560 CALL add_reference(key=wilhelm2016a, &
1561 authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), &
1562 title="GW in the Gaussian and plane waves scheme with application to linear acenes", &
1563 source="J. Chem. Theory Comput.", volume="12", pages="3623-3635", &
1564 year=2016, doi="10.1021/acs.jctc.6b00380")
1565
1566 CALL add_reference(key=wilhelm2016b, &
1567 authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), &
1568 title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
1569 source="J. Chem. Theory Comput.", volume="12", pages="5851-5859", &
1570 year=2016, doi="10.1021/acs.jctc.6b00840")
1571
1572 CALL add_reference(key=wilhelm2017, &
1573 authors=s2a("J. Wilhelm", "J. Hutter"), &
1574 title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
1575 source="Phys. Rev. B", volume="95", pages="235123", &
1576 year=2017, doi="10.1103/PhysRevB.95.235123")
1577
1578 CALL add_reference(key=wilhelm2018, &
1579 authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), &
1580 title="Toward GW calculations on thousands of atoms", &
1581 source="J. Phys. Chem. Lett.", volume="9", pages="306-312", &
1582 year=2018, doi="10.1021/acs.jpclett.7b02740")
1583
1584 CALL add_reference(key=wilhelm2021, &
1585 authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), &
1586 title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
1587 source="J. Chem. Theory Comput.", volume="9", pages="1662-1677", &
1588 year=2021, doi="10.1021/acs.jctc.0c01282")
1589
1590 CALL add_reference(key=lass2018, &
1591 authors=s2a("M. Lass", "S. Mohr", "H. Wiebeler", "T. D. Kuehne", "C. Plessl"), &
1592 title="A Massively Parallel Algorithm for the Approximate Calculation of "// &
1593 "Inverse P-Th Roots of Large Sparse Matrices", &
1594 source="Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference", &
1595 year=2018, doi="10.1145/3218176.3218231")
1596
1597 CALL add_reference(key=cp2kqs2020, &
1598 authors=s2a("T. D. Kuehne", "M. Iannuzzi", "M. Del Ben", "V. V. Rybkin", &
1599 "P. Seewald", "F. Stein", "T. Laino", "R. Z. Khaliullin", &
1600 "O. Schuett", "F. Schiffmann", "D. Golze", "J. Wilhelm", &
1601 "S. Chulkov", "M. H. Bani-Hashemian", "V. Weber", &
1602 "U. Borstnik", "M. Taillefumier", "A. S. Jakobovits", &
1603 "A. Lazzaro", "H. Pabst", "T. Mueller", "R. Schade", "M. Guidon", &
1604 "S. Andermatt", "N. Holmberg", "G. K. Schenter", "A. Hehn", &
1605 "A. Bussy", "F. Belleflamme", "G. Tabacchi", "A. Gloess", &
1606 "M. Lass", "I. Bethune", "C. J. Mundy", "C. Plessl", &
1607 "M. Watkins", "J. VandeVondele", "M. Krack", "J. Hutter"), &
1608 title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// &
1609 "Efficient and accurate electronic structure calculations", &
1610 source="J. Chem. Phys.", volume="152", pages="194103", &
1611 year=2020, doi="10.1063/5.0007045")
1612
1613 CALL add_reference(key=rycroft2009, &
1614 authors=s2a("C. H. Rycroft"), &
1615 title="VORO++: A three-dimensional Voronoi cell library in C++", &
1616 source="Chaos", volume="19", pages="041111", &
1617 year=2009, doi="10.1063/1.3215722")
1618
1619 CALL add_reference(key=thomas2015, &
1620 authors=s2a("M. Thomas", "M. Brehm", "B. Kirchner"), &
1621 title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", &
1622 source="Phys. Chem. Chem. Phys.", volume="17", pages="3207-3213", &
1623 year=2015, doi="10.1039/C4CP05272B")
1624
1625 CALL add_reference(key=brehm2018, &
1626 authors=s2a("M. Brehm", "M. Thomas"), &
1627 title="An Efficient Lossless Compression Algorithm for Trajectories of "// &
1628 "Atom Positions and Volumetric Data", &
1629 source="J. Chem. Inf. Model.", volume="58", pages="2092-2107", &
1630 year=2018, doi="10.1021/acs.jcim.8b00501")
1631
1632 CALL add_reference(key=brehm2020, &
1633 authors=s2a("M. Brehm", "M. Thomas", "S. Gehrke", "B. Kirchner"), &
1634 title="TRAVIS - A free analyzer for trajectories from molecular simulation", &
1635 source="J. Chem. Phys.", volume="152", pages="164105", &
1636 year=2020, doi="10.1063/5.0005078")
1637
1638 CALL add_reference(key=shigeta2001, &
1639 authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), &
1640 title=–"Electron propagator calculations with KohnSham reference states", &
1641 source="Int. J. Quantum Chem.", volume="85", pages="411-420", &
1642 year=2001, doi="10.1002/qua.1543")
1643
1644 CALL add_reference(key=bussy2021a, &
1645 authors=s2a("A. Bussy", "J. Hutter"), &
1646 title="Efficient and low-scaling linear-response time-dependent density "// &
1647 "functional theory implementation for core-level spectroscopy of large and periodic systems", &
1648 source="Phys. Chem. Chem. Phys.", volume="23", pages="4736-4746", &
1649 year=2021, doi="10.1039/D0CP06164F")
1650
1651 CALL add_reference(key=bussy2021b, &
1652 authors=s2a("A. Bussy", "J. Hutter"), &
1653 title="First-principles correction scheme for linear-response time-dependent density "// &
1654 "functional theory calculations of core electronic states", &
1655 source="J. Chem. Phys.", volume="155", pages="034108", &
1656 year=2021, doi="10.1063/5.0058124")
1657
1658 CALL add_reference(key=bussy2023, &
1659 authors=s2a("A. Bussy", "O. Schuett", "J. Hutter"), &
1660 title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// &
1661 "low-scaling correlated wave function methods in the CP2K software package: "// &
1662 "A massively parallel and GPU accelerated implementation.", &
1663 source="J. Chem. Phys.", volume="158", pages="164109", &
1664 year=2023, doi="10.1063/5.0144493")
1665
1666 CALL add_reference(key=bussy2024, &
1667 authors=s2a("A. Bussy", "J. Hutter"), &
1668 title=–"Efficient periodic resolution-of-the-identity HartreeFock exchange "// &
1669 "method with k-point sampling and Gaussian basis sets", &
1670 source="J. Chem. Phys.", volume="160", pages="064116", &
1671 year=2024, doi="10.1063/5.0189659")
1672
1673 CALL add_reference(key=heinecke2016, &
1674 authors=s2a("A. Heinecke", "G. Henry", "M. Hutchinson", "H. Pabst"), &
1675 title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &
1676 source="Proceedings of Intl. Supercomputing Conference", pages="981-991", &
1677 year=2016, doi="10.1109/SC.2016.83")
1678
1679 CALL add_reference(key=brehm2021, &
1680 authors=s2a("M. Brehm", "M. Thomas"), &
1681 title="Optimized Atomic Partial Charges and Radii Defined by "// &
1682 "Radical Voronoi Tessellation of Bulk Phase Simulations", &
1683 source="Molecules", volume="26", pages="1875", &
1684 year=2021, doi="10.3390/molecules26071875")
1685
1686 CALL add_reference(key=ditler2021, &
1687 authors=s2a("E. Ditler", "C. Kumar", "S. Luber"), &
1688 title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
1689 "and materials using the Gaussian and plane waves approach", &
1690 source="J. Chem. Phys.", volume="154", pages="104121", &
1691 year=2021, doi="10.1063/5.0041056")
1692
1693 CALL add_reference(key=ditler2022, &
1694 authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
1695 title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
1696 "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
1697 source="J. Chem. Theory Comput.", volume="18", pages="2448-2461", &
1698 year=2022, doi="10.1021/acs.jctc.2c00006")
1699
1700 CALL add_reference(key=mattiat2019, &
1701 authors=s2a("J. Mattiat", "S. Luber"), &
1702 title="Vibrational (resonance) Raman optical activity with "// &
1703 "real time time dependent density functional theory", &
1704 source="J. Chem. Phys.", volume="151", pages="234110", &
1705 year=2019, doi="10.1063/1.5132294")
1706
1707 CALL add_reference(key=mattiat2022, &
1708 authors=s2a("J. Mattiat", "S. Luber"), &
1709 title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
1710 "Absorption and Electric Circular Dichroism Spectra with "// &
1711 "Real-Time Time-Dependent Density Functional Theory", &
1712 source="J. Chem. Theory Comput.", volume="18", pages="5513-5526", &
1713 year=2022, doi="10.1021/acs.jctc.2c00644")
1714
1715 CALL add_reference(key=belleflamme2023, &
1716 authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), &
1717 title="A variational formulation of the Harris functional as a correction to "// &
1718 –"approximate KohnSham density functional theory", &
1719 source="J. Chem. Phys.", volume="158", pages="054111", &
1720 year=2023, doi="10.1063/5.0122671")
1721
1722 CALL add_reference(key=knizia2013, &
1723 authors=s2a("G. Knizia"), &
1724 title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", &
1725 source="J. Chem. Theory Comput.", volume="9", pages="4834-4843", &
1726 year=2013, doi="10.1021/ct400687b")
1727
1728 CALL add_reference(key=musaelian2023, &
1729 authors=s2a("A. Musaelian", "S. Batzner", "A. Johansson", &
1730 "L. Sun", "C. J. Owen", "M. Kornbluth", "B. Kozinsky"), &
1731 title="Learning local equivariant representations for large-scale atomistic dynamics", &
1732 source="Nat. Commun.", volume="14", pages="579", &
1733 year=2023, doi="10.1038/s41467-023-36329-y")
1734
1735 CALL add_reference(key=eriksen2020, &
1736 authors=s2a("J. J. Eriksen"), &
1737 title="Mean-Field density matrix decompositions", &
1738 source="J. Chem. Phys.", volume="153", pages="214109", &
1739 year=2020, doi="10.1063/5.0030764")
1740
1741 CALL add_reference(key=graml2024, &
1742 authors=s2a("M. Graml", "K. Zollner", &
1743 óé"D. Hernangmez-Prez", "P. E. Faria Junior", "J. Wilhelm"), &
1744 title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
1745 source="J. Chem. Theory Comput.", volume="20", pages="2202-2208", &
1746 year=2024, doi="10.1021/acs.jctc.3c01230")
1747
1748 CALL add_reference(key=wang2018, &
1749 authors=s2a("H. Wang", "L. Zhang", "J. Han", "W. E"), &
1750 title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
1751 "Representation and Molecular Dynamics", &
1752 source="Comput. Phys. Commun.", volume="228", pages=" 178-184", &
1753 year=2018, doi="10.1016/j.cpc.2018.03.016")
1754
1755 CALL add_reference(key=zeng2023, &
1756 authors=s2a("J. Zeng", "D. Zhang", "D. Lu", "P. Mo", "Z. Li", &
1757 "Y. Chen", "M. Rynik", "L. Huang", "Z. Li", "S. Shi", &
1758 "Y. Wang", "H. Ye", "P. Tuo", "J. Yang", "Y. Ding", &
1759 "Y. Li", "D. Tisi", "Q. Zeng", "H. Bao", "Y. Xia", &
1760 "J. Huang", "K. Muraoka", "Y. Wang", "J. Chang", "F. Yuan", &
1761 "S. L. Bore", "C. Cai", "Y. Lin", "B. Wang", "J. Xu", &
1762 "J. Zhu", "C. Luo", "Y. Zhang", "R. E. A. Goodall", &
1763 "W. Liang", "A. K. Singh", "S. Yao", "J. Zhang", &
1764 "R. Wentzcovitch", "J. Han", "J. Liu", "W. Jia", "D. M. York", &
1765 "W. E", "R. Car", "L. Zhang", "H. Wang"), &
1766 title="DeePMD-kit v2: A software package for deep potential models", &
1767 source="J. Chem. Phys.", volume="159", pages="054801", &
1768 year=2023, doi="10.1063/5.0155600")
1769
1770 CALL add_reference(key=solca2024, &
1771 authors=s2a(à"R. Solc", "M. Simberg", "R. Meli", &
1772 "A. Invernizzi", "A. Reverdell", "J. Biddiscombe"), &
1773 title="DLA-Future: A Task-Based Linear Algebra Library "// &
1774  "Which Provides aGPU-Enabled Distributed Eigensolver", &
1775 source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1776 year=2024, doi="10.1007/978-3-031-61763-8_13")
1777
1778 CALL add_reference(key=caldeweyher2017, &
1779 authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), &
1780 title="Extension of the D3 dispersion coefficient model", &
1781 source="J. Chem. Phys.", volume="147", pages="034112", &
1782 year=2017, doi="10.1063/1.4993215")
1783
1784 CALL add_reference(key=caldeweyher2019, &
1785 authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", &
1786 "S. Spicher", "C. Bannwarth", "S. Grimme"), &
1787 title="A generally applicable atomic-charge dependent London dispersion correction", &
1788 source="J. Chem. Phys.", volume="150", pages="154122", &
1789 year=2019, doi="10.1063/1.5090222")
1790
1791 CALL add_reference(key=caldeweyher2020, &
1792 authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
1793 title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1794 source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
1795 year=2020, doi="10.1039/d0cp00502a")
1796
1797 CALL add_reference(key=freeman1977, &
1798 authors=s2a("D. L. Freeman"), &
1799 title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1800 source="Phys. Rev. B", volume="15", pages="5512", &
1801 year=1977, doi="10.1103/PhysRevB.15.5512")
1802
1803 CALL add_reference(key=gruneis2009, &
1804 authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", &
1805 "L. Schimka", "G. Kresse"), &
1806 title="Making the random phase approximation to electronic correlation accurate", &
1807 source="J. Chem. Phys.", volume="131", pages="154115", &
1808 year=2009, doi="10.1063/1.3250347")
1809
1810 CALL add_reference(key=stein2022, &
1811 authors=s2a("F. Stein", "J. Hutter"), &
1812 title="Double-hybrid density functionals for the condensed phase: "// &
1813 "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1814 source="J. Chem. Phys.", volume="156", pages="024120", &
1815 year=2022, doi="10.1063/5.0082327")
1816
1817 CALL add_reference(key=stein2024, &
1818 authors=s2a("F. Stein", "J. Hutter"), &
1819 title="Massively parallel implementation of gradients within the random phase approximation: "// &
1820 "Application to the polymorphs of benzene", &
1821 source="J. Chem. Phys.", volume="160", pages="024120", &
1822 year=2024, doi="10.1063/5.0180704")
1823
1824 CALL add_reference(key=blase2018, &
1825 authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
1826 title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1827 source="Chem. Soc. Rev.", volume="47", pages="1022-1043", &
1828 year=2018, doi="10.1039/c7cs00049a")
1829
1830 CALL add_reference(key=blase2020, &
1831 authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), &
1832 title=–"The BetheSalpeter Equation Formalism: From Physics to Chemistry", &
1833 source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", &
1834 year=2020, doi="10.1021/acs.jpclett.0c01875")
1835
1836 CALL add_reference(key=bruneval2015, &
1837 authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), &
1838 title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
1839 "low-lying optical excitations of small organic molecules", &
1840 source="J. Chem. Phys.", volume="142", pages="244101", &
1841 year=2015, doi="10.1063/1.4922489")
1842
1843 CALL add_reference(key=golze2019, &
1844 authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
1845 title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
1846 source="Front. Chem.", volume="7", pages="377", &
1847 year=2019, doi="10.3389/fchem.2019.00377")
1848
1849 CALL add_reference(key=gui2018, &
1850 authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
1851 title="Accuracy Assessment of GW Starting Points for Calculating "// &
1852 "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
1853 source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", &
1854 year=2018, doi="10.1021/acs.jctc.8b00014")
1855
1856 CALL add_reference(key=jacquemin2017, &
1857 authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
1858 title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
1859 "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
1860 source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", &
1861 year=2017, doi="10.1021/acs.jpclett.7b00381")
1862
1863 CALL add_reference(key=liu2020, &
1864 authors=s2a("C. Liu", "J. Kloppenburg", "Y. Yao", "X. Ren", "H. Appel", &
1865 "Y. Kanai", "V. Blum"), &
1866 title="All-electron ab initio Bethe-Salpeter equation approach to "// &
1867 "neutral excitations in molecules with numeric atom-centered orbitals", &
1868 source="J. Chem. Phys.", volume="152", pages="044105", &
1869 year=2020, doi="10.1063/1.5123290")
1870
1871 CALL add_reference(key=sander2015, &
1872 authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), &
1873 title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
1874 source="Phys. Rev. B", volume="92", pages="045209", &
1875 year=2015, doi="10.1103/PhysRevB.92.045209")
1876
1877 CALL add_reference(key=schreiber2008, &
1878 authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), &
1879 title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
1880 source="J. Chem. Phys.", volume="128", pages="134110", &
1881 year=2008, doi="10.1063/1.2889385")
1882
1883 CALL add_reference(key=vansetten2015, &
1884 authors=s2a("M. J. van Setten", "F. Caruso", "S. Sharifzadeh", "X. Ren", "M. Scheffler", &
1885 "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", &
1886 "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), &
1887 title="GW100: Benchmarking G0W0 for Molecular Systems", &
1888 source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", &
1889 year=2015, doi="10.1021/acs.jctc.5b00453")
1890
1891 CALL add_reference(key=setyawan2010, &
1892 authors=s2a("W. Setyawan", "S. Curtarolo"), &
1893 title="High-throughput electronic band structure calculations: Challenges and tools", &
1894 source="Comput. Mater. Sci.", volume="49", pages="299-312", &
1895 year=2010, doi="10.1016/j.commatsci.2010.05.010")
1896
1897 CALL add_reference(key=ahart2024, &
1898 authors=s2a("C. Ahart", "S. Chulkov", "C. Cucinotta"), &
1899 title="Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
1900 "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
1901 source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
1902 year=2024, doi="10.1021/acs.jctc.4c00371")
1903
1904 CALL add_reference(key=knysh2024, &
1905 authors=s2a("I. Knysh", "F. Lipparini", "A. Blondel", "I. Duchemin", "X. Blase", &
1906 "P.-F. Loos", "D. Jacquemin"), &
1907 title="Reference CC3 Excitation Energies for Organic Chromophores: "// &
1908 "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
1909 source="J. Chem. Theory Comput.", volume="20", pages="8152-8174", &
1910 year=2024, doi="10.1021/acs.jctc.4c00906")
1911
1912 CALL add_reference(key=schambeck2024, &
1913 authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
1914 title="Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
1915 source="Phys. Rev. B", volume="110", pages="125146", &
1916 year=2024, doi="10.1103/PhysRevB.110.125146")
1917
1918 CALL add_reference(key=pracht2019, &
1919 authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
1920 title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
1921 source="ChemRxiv", volume="", pages="", &
1922 year=2019, doi="10.26434/chemrxiv.8326202.v1")
1923
1924 CALL add_reference(key=mewes2018, &
1925 authors=s2a("S. Mewes", "F. Plasser", "A. Krylov", "A. Dreuw"), &
1926 title="Benchmarking Excited-State Calculations Using Exciton Properties", &
1927 source="J. Chem. Theory Comput.", volume="14", pages="710-725", &
1928 year=2018, doi="10.1021/acs.jctc.7b01145 ")
1929
1930 CALL add_reference(key=sertcan2024, &
1931 authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
1932 title="Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
1933 –"for the TammDancoff Approximation of Time-Dependent Density Functional Theory", &
1934 source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", &
1935 year=2024, doi="10.1021/acs.jctc.4c00614")
1936
1937 CALL add_reference(key=drautz2019, &
1938 authors=s2a("R. Drautz"), &
1939 title="Atomic cluster expansion for accurate and transferable interatomic potentials", &
1940 source="Phys. Rev. B", volume="99", pages="014104", &
1941 year=2019, doi="10.1103/PhysRevB.99.014104")
1942
1943 CALL add_reference(key=lysogorskiy2021, &
1944 authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", &
1945 "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", &
1946 "C. Ortner", "R. Drautz"), &
1947 title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
1948 source="npj Comput. Mater.", volume="7", pages="97", &
1949 year=2021, doi="10.1038/s41524-021-00559-9")
1950
1951 CALL add_reference(key=bochkarev2024, &
1952 authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), &
1953 title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
1954 source="Phys. Rev. X", volume="14", pages="021036", &
1955 year=2024, doi="10.1103/PhysRevX.14.021036")
1956
1957 CALL add_reference(key=vazdacruz2021, &
1958 authors=s2a("V. Vaz da Cruz", "S. Eckert", "A. Fohlisch"), &
1959 title="TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
1960 "the restricted subspace approximation", &
1961 source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
1962 year=2021, doi="10.1039/d0cp04726k")
1963
1964 CALL add_reference(key=chen2025, &
1965 authors=s2a("Z. Chen", "Y. Yang"), &
1966 title="Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
1967 "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
1968 source="J. Chem. Theory Comput.", volume="21", pages="7865-7877", &
1969 year=2025, doi="10.1021/acs.jctc.5c00837")
1970
1971 END SUBROUTINE add_all_references
1972
1973END MODULE bibliography
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition bibliography.F:36
bibliography::blase2018
integer, save, public blase2018
Definition bibliography.F:36
bibliography::blochl1995
integer, save, public blochl1995
Definition bibliography.F:36
bibliography::rengaraj2020
integer, save, public rengaraj2020
Definition bibliography.F:36
bibliography::tosi1964b
integer, save, public tosi1964b
Definition bibliography.F:36
bibliography::schuett2018
integer, save, public schuett2018
Definition bibliography.F:36
bibliography::hunt2003
integer, save, public hunt2003
Definition bibliography.F:36
bibliography::umari2002
integer, save, public umari2002
Definition bibliography.F:36
bibliography::guidon2010
integer, save, public guidon2010
Definition bibliography.F:36
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition bibliography.F:36
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::marques2012
integer, save, public marques2012
Definition bibliography.F:36
bibliography::bengtsson1999
integer, save, public bengtsson1999
Definition bibliography.F:36
bibliography::scheiber2018
integer, save, public scheiber2018
Definition bibliography.F:36
bibliography::branduardi2007
integer, save, public branduardi2007
Definition bibliography.F:36
bibliography::goedecker1996
integer, save, public goedecker1996
Definition bibliography.F:36
bibliography::brehm2021
integer, save, public brehm2021
Definition bibliography.F:36
bibliography::vandevondele2002
integer, save, public vandevondele2002
Definition bibliography.F:36
bibliography::barducbus2008
integer, save, public barducbus2008
Definition bibliography.F:36
bibliography::lin2009
integer, save, public lin2009
Definition bibliography.F:36
bibliography::kunert2003
integer, save, public kunert2003
Definition bibliography.F:36
bibliography::heinecke2016
integer, save, public heinecke2016
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::perdew1996
integer, save, public perdew1996
Definition bibliography.F:36
bibliography::bernstein2012
integer, save, public bernstein2012
Definition bibliography.F:36
bibliography::stoychev2016
integer, save, public stoychev2016
Definition bibliography.F:36
bibliography::schonherr2014
integer, save, public schonherr2014
Definition bibliography.F:36
bibliography::yin2017
integer, save, public yin2017
Definition bibliography.F:36
bibliography::nose1984a
integer, save, public nose1984a
Definition bibliography.F:36
bibliography::proynov2007
integer, save, public proynov2007
Definition bibliography.F:36
bibliography::dion2004
integer, save, public dion2004
Definition bibliography.F:36
bibliography::stein2024
integer, save, public stein2024
Definition bibliography.F:36
bibliography::stewart2007
integer, save, public stewart2007
Definition bibliography.F:36
bibliography::schran2020b
integer, save, public schran2020b
Definition bibliography.F:36
bibliography::holmberg2017
integer, save, public holmberg2017
Definition bibliography.F:36
bibliography::drautz2019
integer, save, public drautz2019
Definition bibliography.F:36
bibliography::golze2015
integer, save, public golze2015
Definition bibliography.F:36
bibliography::vandevondele2006
integer, save, public vandevondele2006
Definition bibliography.F:36
bibliography::ceriotti2009
integer, save, public ceriotti2009
Definition bibliography.F:36
bibliography::heyd2004
integer, save, public heyd2004
Definition bibliography.F:36
bibliography::toukmaji1996
integer, save, public toukmaji1996
Definition bibliography.F:36
bibliography::west2006
integer, save, public west2006
Definition bibliography.F:36
bibliography::golze2017b
integer, save, public golze2017b
Definition bibliography.F:36
bibliography::sander2015
integer, save, public sander2015
Definition bibliography.F:36
bibliography::wellendorff2012
integer, save, public wellendorff2012
Definition bibliography.F:36
bibliography::caldeweyher2020
integer, save, public caldeweyher2020
Definition bibliography.F:36
bibliography::grimme2006
integer, save, public grimme2006
Definition bibliography.F:36
bibliography::khaliullin2008
integer, save, public khaliullin2008
Definition bibliography.F:36
bibliography::lysogorskiy2021
integer, save, public lysogorskiy2021
Definition bibliography.F:36
bibliography::huang2011
integer, save, public huang2011
Definition bibliography.F:36
bibliography::putrino2000
integer, save, public putrino2000
Definition bibliography.F:36
bibliography::add_all_references
subroutine, public add_all_references()
adds references that can later be cited / printed using the key
Definition bibliography.F:114
bibliography::stein2022
integer, save, public stein2022
Definition bibliography.F:36
bibliography::kapil2016
integer, save, public kapil2016
Definition bibliography.F:36
bibliography::weber2009
integer, save, public weber2009
Definition bibliography.F:36
bibliography::berghold2011
integer, save, public berghold2011
Definition bibliography.F:36
bibliography::tersoff1988
integer, save, public tersoff1988
Definition bibliography.F:36
bibliography::becke1997
integer, save, public becke1997
Definition bibliography.F:36
bibliography::stengel2009
integer, save, public stengel2009
Definition bibliography.F:36
bibliography::rappe1992
integer, save, public rappe1992
Definition bibliography.F:36
bibliography::krack2002
integer, save, public krack2002
Definition bibliography.F:36
bibliography::e2002
integer, save, public e2002
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::lehtola2018
integer, save, public lehtola2018
Definition bibliography.F:36
bibliography::perdew2008
integer, save, public perdew2008
Definition bibliography.F:36
bibliography::caldeweyher2019
integer, save, public caldeweyher2019
Definition bibliography.F:36
bibliography::wilhelm2016b
integer, save, public wilhelm2016b
Definition bibliography.F:36
bibliography::caldeweyher2017
integer, save, public caldeweyher2017
Definition bibliography.F:36
bibliography::tuckerman1992
integer, save, public tuckerman1992
Definition bibliography.F:36
bibliography::brehm2020
integer, save, public brehm2020
Definition bibliography.F:36
bibliography::elber1987
integer, save, public elber1987
Definition bibliography.F:36
bibliography::rayson2009
integer, save, public rayson2009
Definition bibliography.F:36
bibliography::heaton_burgess2007
integer, save, public heaton_burgess2007
Definition bibliography.F:36
bibliography::delben2015
integer, save, public delben2015
Definition bibliography.F:36
bibliography::jonsson2000_1
integer, save, public jonsson2000_1
Definition bibliography.F:36
bibliography::mattiat2022
integer, save, public mattiat2022
Definition bibliography.F:36
bibliography::kuhne2007
integer, save, public kuhne2007
Definition bibliography.F:36
bibliography::papior2017
integer, save, public papior2017
Definition bibliography.F:36
bibliography::romanperez2009
integer, save, public romanperez2009
Definition bibliography.F:36
bibliography::golze2017a
integer, save, public golze2017a
Definition bibliography.F:36
bibliography::grimme2017
integer, save, public grimme2017
Definition bibliography.F:36
bibliography::zhao1994
integer, save, public zhao1994
Definition bibliography.F:36
bibliography::schiffmann2015
integer, save, public schiffmann2015
Definition bibliography.F:36
bibliography::togo2018
integer, save, public togo2018
Definition bibliography.F:36
bibliography::vosko1980
integer, save, public vosko1980
Definition bibliography.F:36
bibliography::marek2014
integer, save, public marek2014
Definition bibliography.F:36
bibliography::goerigk2017
integer, save, public goerigk2017
Definition bibliography.F:36
bibliography::lippert1999
integer, save, public lippert1999
Definition bibliography.F:36
bibliography::eriksen2020
integer, save, public eriksen2020
Definition bibliography.F:36
bibliography::monkhorst1976
integer, save, public monkhorst1976
Definition bibliography.F:36
bibliography::bernstein2009
integer, save, public bernstein2009
Definition bibliography.F:36
bibliography::dewar1977
integer, save, public dewar1977
Definition bibliography.F:36
bibliography::lass2018
integer, save, public lass2018
Definition bibliography.F:36
bibliography::elstner1998
integer, save, public elstner1998
Definition bibliography.F:36
bibliography::kondov2007
integer, save, public kondov2007
Definition bibliography.F:36
bibliography::avezac2005
integer, save, public avezac2005
Definition bibliography.F:36
bibliography::vanvoorhis2015
integer, save, public vanvoorhis2015
Definition bibliography.F:36
bibliography::quip_ref
integer, save, public quip_ref
Definition bibliography.F:36
bibliography::repasky2002
integer, save, public repasky2002
Definition bibliography.F:36
bibliography::weber2008
integer, save, public weber2008
Definition bibliography.F:36
bibliography::bussy2024
integer, save, public bussy2024
Definition bibliography.F:36
bibliography::schran2020a
integer, save, public schran2020a
Definition bibliography.F:36
bibliography::ceriotti2012
integer, save, public ceriotti2012
Definition bibliography.F:36
bibliography::goedecker2004
integer, save, public goedecker2004
Definition bibliography.F:36
bibliography::heyd2006
integer, save, public heyd2006
Definition bibliography.F:36
bibliography::dick1958
integer, save, public dick1958
Definition bibliography.F:36
bibliography::vandevondele2012
integer, save, public vandevondele2012
Definition bibliography.F:36
bibliography::hu2007
integer, save, public hu2007
Definition bibliography.F:36
bibliography::behler2011
integer, save, public behler2011
Definition bibliography.F:36
bibliography::andreussi2012
integer, save, public andreussi2012
Definition bibliography.F:36
bibliography::foiles1986
integer, save, public foiles1986
Definition bibliography.F:36
bibliography::lin2013
integer, save, public lin2013
Definition bibliography.F:36
bibliography::migliore2009
integer, save, public migliore2009
Definition bibliography.F:36
bibliography::grimme2016
integer, save, public grimme2016
Definition bibliography.F:36
bibliography::beckeroussel1989
integer, save, public beckeroussel1989
Definition bibliography.F:36
bibliography::martin2003
integer, save, public martin2003
Definition bibliography.F:36
bibliography::ditler2021
integer, save, public ditler2021
Definition bibliography.F:36
bibliography::aguado2003
integer, save, public aguado2003
Definition bibliography.F:36
bibliography::luber2014
integer, save, public luber2014
Definition bibliography.F:36
bibliography::solca2024
integer, save, public solca2024
Definition bibliography.F:36
bibliography::genovese2006
integer, save, public genovese2006
Definition bibliography.F:36
bibliography::belleflamme2023
integer, save, public belleflamme2023
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
bibliography::iannuzzi2005
integer, save, public iannuzzi2005
Definition bibliography.F:36
bibliography::liu2020
integer, save, public liu2020
Definition bibliography.F:36
bibliography::devynck2012
integer, save, public devynck2012
Definition bibliography.F:36
bibliography::ricci2003
integer, save, public ricci2003
Definition bibliography.F:36
bibliography::henkelman1999
integer, save, public henkelman1999
Definition bibliography.F:36
bibliography::bussy2021a
integer, save, public bussy2021a
Definition bibliography.F:36
bibliography::jacquemin2017
integer, save, public jacquemin2017
Definition bibliography.F:36
bibliography::wilhelm2016a
integer, save, public wilhelm2016a
Definition bibliography.F:36
bibliography::sebastiani2001
integer, save, public sebastiani2001
Definition bibliography.F:36
bibliography::kikuchi2009
integer, save, public kikuchi2009
Definition bibliography.F:36
bibliography::asgeirsson2017
integer, save, public asgeirsson2017
Definition bibliography.F:36
bibliography::guidon2008
integer, save, public guidon2008
Definition bibliography.F:36
bibliography::rocha2006
integer, save, public rocha2006
Definition bibliography.F:36
bibliography::lippert1997
integer, save, public lippert1997
Definition bibliography.F:36
bibliography::holmberg2018
integer, save, public holmberg2018
Definition bibliography.F:36
bibliography::tozer1996
integer, save, public tozer1996
Definition bibliography.F:36
bibliography::tosi1964a
integer, save, public tosi1964a
Definition bibliography.F:36
bibliography::khaliullin2007
integer, save, public khaliullin2007
Definition bibliography.F:36
bibliography::vydrov2006
integer, save, public vydrov2006
Definition bibliography.F:36
bibliography::golze2019
integer, save, public golze2019
Definition bibliography.F:36
bibliography::fattebert2002
integer, save, public fattebert2002
Definition bibliography.F:36
bibliography::andermatt2016
integer, save, public andermatt2016
Definition bibliography.F:36
bibliography::vandevondele2007
integer, save, public vandevondele2007
Definition bibliography.F:36
bibliography::jones2011
integer, save, public jones2011
Definition bibliography.F:36
bibliography::staub2019
integer, save, public staub2019
Definition bibliography.F:36
bibliography::zhu2016
integer, save, public zhu2016
Definition bibliography.F:36
bibliography::knysh2024
integer, save, public knysh2024
Definition bibliography.F:36
bibliography::merlot2014
integer, save, public merlot2014
Definition bibliography.F:36
bibliography::jonsson1998
integer, save, public jonsson1998
Definition bibliography.F:36
bibliography::schambeck2024
integer, save, public schambeck2024
Definition bibliography.F:36
bibliography::bochkarev2024
integer, save, public bochkarev2024
Definition bibliography.F:36
bibliography::thiel1992
integer, save, public thiel1992
Definition bibliography.F:36
bibliography::shao2003
integer, save, public shao2003
Definition bibliography.F:36
bibliography::heyd2003
integer, save, public heyd2003
Definition bibliography.F:36
bibliography::pracht2019
integer, save, public pracht2019
Definition bibliography.F:36
bibliography::ceriotti2010
integer, save, public ceriotti2010
Definition bibliography.F:36
bibliography::siepmann1995
integer, save, public siepmann1995
Definition bibliography.F:36
bibliography::wilhelm2018
integer, save, public wilhelm2018
Definition bibliography.F:36
bibliography::ehrhardt1985
integer, save, public ehrhardt1985
Definition bibliography.F:36
bibliography::rybkin2016
integer, save, public rybkin2016
Definition bibliography.F:36
bibliography::putrino2002
integer, save, public putrino2002
Definition bibliography.F:36
bibliography::laino2006
integer, save, public laino2006
Definition bibliography.F:36
bibliography::becke1988b
integer, save, public becke1988b
Definition bibliography.F:36
bibliography::laino2008
integer, save, public laino2008
Definition bibliography.F:36
bibliography::perdew1981
integer, save, public perdew1981
Definition bibliography.F:36
bibliography::knizia2013
integer, save, public knizia2013
Definition bibliography.F:36
bibliography::borstnik2014
integer, save, public borstnik2014
Definition bibliography.F:36
bibliography::porezag1995
integer, save, public porezag1995
Definition bibliography.F:36
bibliography::mewes2018
integer, save, public mewes2018
Definition bibliography.F:36
bibliography::tao2003
integer, save, public tao2003
Definition bibliography.F:36
bibliography::shigeta2001
integer, save, public shigeta2001
Definition bibliography.F:36
bibliography::zeng2023
integer, save, public zeng2023
Definition bibliography.F:36
bibliography::filippetti2000
integer, save, public filippetti2000
Definition bibliography.F:36
bibliography::setyawan2010
integer, save, public setyawan2010
Definition bibliography.F:36
bibliography::delben2013
integer, save, public delben2013
Definition bibliography.F:36
bibliography::kantorovich2008
integer, save, public kantorovich2008
Definition bibliography.F:36
bibliography::delben2012
integer, save, public delben2012
Definition bibliography.F:36
bibliography::graml2024
integer, save, public graml2024
Definition bibliography.F:36
bibliography::stewart1982
integer, save, public stewart1982
Definition bibliography.F:36
bibliography::chen2025
integer, save, public chen2025
Definition bibliography.F:36
bibliography::ren2013
integer, save, public ren2013
Definition bibliography.F:36
bibliography::guidon2009
integer, save, public guidon2009
Definition bibliography.F:36
bibliography::golze2013
integer, save, public golze2013
Definition bibliography.F:36
bibliography::delben2015b
integer, save, public delben2015b
Definition bibliography.F:36
bibliography::yamada2000
integer, save, public yamada2000
Definition bibliography.F:36
bibliography::hartwigsen1998
integer, save, public hartwigsen1998
Definition bibliography.F:36
bibliography::vandencic2006
integer, save, public vandencic2006
Definition bibliography.F:36
bibliography::vazdacruz2021
integer, save, public vazdacruz2021
Definition bibliography.F:36
bibliography::grimme2013
integer, save, public grimme2013
Definition bibliography.F:36
bibliography::bannwarth2019
integer, save, public bannwarth2019
Definition bibliography.F:36
bibliography::souza2002
integer, save, public souza2002
Definition bibliography.F:36
bibliography::gui2018
integer, save, public gui2018
Definition bibliography.F:36
bibliography::schenter2008
integer, save, public schenter2008
Definition bibliography.F:36
bibliography::henkelman2014
integer, save, public henkelman2014
Definition bibliography.F:36
bibliography::sertcan2024
integer, save, public sertcan2024
Definition bibliography.F:36
bibliography::frigo2005
integer, save, public frigo2005
Definition bibliography.F:36
bibliography::laino2005
integer, save, public laino2005
Definition bibliography.F:36
bibliography::tran2013
integer, save, public tran2013
Definition bibliography.F:36
bibliography::mavros2015
integer, save, public mavros2015
Definition bibliography.F:36
bibliography::jonsson2000_2
integer, save, public jonsson2000_2
Definition bibliography.F:36
bibliography::limpanuparb2011
integer, save, public limpanuparb2011
Definition bibliography.F:36
bibliography::ortiz1994
integer, save, public ortiz1994
Definition bibliography.F:36
bibliography::byrd1995
integer, save, public byrd1995
Definition bibliography.F:36
bibliography::barca2018
integer, save, public barca2018
Definition bibliography.F:36
bibliography::wilhelm2017
integer, save, public wilhelm2017
Definition bibliography.F:36
bibliography::gilbert2008
integer, save, public gilbert2008
Definition bibliography.F:36
bibliography::schreiber2008
integer, save, public schreiber2008
Definition bibliography.F:36
bibliography::lu2004
integer, save, public lu2004
Definition bibliography.F:36
bibliography::cohen2000
integer, save, public cohen2000
Definition bibliography.F:36
bibliography::genovese2007
integer, save, public genovese2007
Definition bibliography.F:36
bibliography::essmann1995
integer, save, public essmann1995
Definition bibliography.F:36
bibliography::schuett2016
integer, save, public schuett2016
Definition bibliography.F:36
bibliography::dudarev1997
integer, save, public dudarev1997
Definition bibliography.F:36
bibliography::ren2011
integer, save, public ren2011
Definition bibliography.F:36
bibliography::bussy2023
integer, save, public bussy2023
Definition bibliography.F:36
bibliography::bruneval2015
integer, save, public bruneval2015
Definition bibliography.F:36
bibliography::vansetten2015
integer, save, public vansetten2015
Definition bibliography.F:36
bibliography::niklasson2014
integer, save, public niklasson2014
Definition bibliography.F:36
bibliography::lee1988
integer, save, public lee1988
Definition bibliography.F:36
bibliography::heinzmann1976
integer, save, public heinzmann1976
Definition bibliography.F:36
bibliography::brelaz1979
integer, save, public brelaz1979
Definition bibliography.F:36
bibliography::darden1993
integer, save, public darden1993
Definition bibliography.F:36
bibliography::wales2004
integer, save, public wales2004
Definition bibliography.F:36
bibliography::batzner2022
integer, save, public batzner2022
Definition bibliography.F:36
bibliography::krack2000
integer, save, public krack2000
Definition bibliography.F:36
bibliography::nose1984b
integer, save, public nose1984b
Definition bibliography.F:36
bibliography::ewald1921
integer, save, public ewald1921
Definition bibliography.F:36
bibliography::grimme2011
integer, save, public grimme2011
Definition bibliography.F:36
bibliography::martyna1999
integer, save, public martyna1999
Definition bibliography.F:36
bibliography::walewski2014
integer, save, public walewski2014
Definition bibliography.F:36
bibliography::mattiat2019
integer, save, public mattiat2019
Definition bibliography.F:36
bibliography::futera2017
integer, save, public futera2017
Definition bibliography.F:36
bibliography::wilhelm2021
integer, save, public wilhelm2021
Definition bibliography.F:36
bibliography::gruneis2009
integer, save, public gruneis2009
Definition bibliography.F:36
bibliography::richters2018
integer, save, public richters2018
Definition bibliography.F:36
bibliography::mitchell1993
integer, save, public mitchell1993
Definition bibliography.F:36
bibliography::bailey2006
integer, save, public bailey2006
Definition bibliography.F:36
bibliography::minary2003
integer, save, public minary2003
Definition bibliography.F:36
bibliography::thomas2015
integer, save, public thomas2015
Definition bibliography.F:36
bibliography::dewar1985
integer, save, public dewar1985
Definition bibliography.F:36
bibliography::kantorovich2008a
integer, save, public kantorovich2008a
Definition bibliography.F:36
bibliography::rogers2002
integer, save, public rogers2002
Definition bibliography.F:36
bibliography::khaliullin2013
integer, save, public khaliullin2013
Definition bibliography.F:36
bibliography::kruse2012
integer, save, public kruse2012
Definition bibliography.F:36
bibliography::banihashemian2016
integer, save, public banihashemian2016
Definition bibliography.F:36
bibliography::grimme2010
integer, save, public grimme2010
Definition bibliography.F:36
bibliography::freeman1977
integer, save, public freeman1977
Definition bibliography.F:36
bibliography::musaelian2023
integer, save, public musaelian2023
Definition bibliography.F:36
bibliography::bussi2007
integer, save, public bussi2007
Definition bibliography.F:36
bibliography::brieuc2016
integer, save, public brieuc2016
Definition bibliography.F:36
bibliography::evans1983
integer, save, public evans1983
Definition bibliography.F:36
bibliography::sabatini2013
integer, save, public sabatini2013
Definition bibliography.F:36
bibliography::bates2013
integer, save, public bates2013
Definition bibliography.F:36
bibliography::niklasson2003
integer, save, public niklasson2003
Definition bibliography.F:36
bibliography::stewart1989
integer, save, public stewart1989
Definition bibliography.F:36
bibliography::macdonald1978
integer, save, public macdonald1978
Definition bibliography.F:36
bibliography::campana2009
integer, save, public campana2009
Definition bibliography.F:36
bibliography::becke1988
integer, save, public becke1988
Definition bibliography.F:36
bibliography::ceriotti2014
integer, save, public ceriotti2014
Definition bibliography.F:36
bibliography::blase2020
integer, save, public blase2020
Definition bibliography.F:36
bibliography::seifert1996
integer, save, public seifert1996
Definition bibliography.F:36
bibliography::zhang1998
integer, save, public zhang1998
Definition bibliography.F:36
bibliography::ditler2022
integer, save, public ditler2022
Definition bibliography.F:36
bibliography::ceriotti2009b
integer, save, public ceriotti2009b
Definition bibliography.F:36
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:36
bibliography::bruck2014
integer, save, public bruck2014
Definition bibliography.F:36
bibliography::brehm2018
integer, save, public brehm2018
Definition bibliography.F:36
bibliography::hutter2014
integer, save, public hutter2014
Definition bibliography.F:36
bibliography::krack2005
integer, save, public krack2005
Definition bibliography.F:36
bibliography::behler2007
integer, save, public behler2007
Definition bibliography.F:36
bibliography::clabaut2021
integer, save, public clabaut2021
Definition bibliography.F:36
bibliography::rycroft2009
integer, save, public rycroft2009
Definition bibliography.F:36
bibliography::kolafa2004
integer, save, public kolafa2004
Definition bibliography.F:36
bibliography::bussy2021b
integer, save, public bussy2021b
Definition bibliography.F:36
bibliography::wang2018
integer, save, public wang2018
Definition bibliography.F:36
bibliography::clabaut2020
integer, save, public clabaut2020
Definition bibliography.F:36
bibliography::ahart2024
integer, save, public ahart2024
Definition bibliography.F:36
bibliography::dudarev1998
integer, save, public dudarev1998
Definition bibliography.F:36
reference_manager
provides a uniform framework to add references to CP2K cite and output these
Definition reference_manager.F:25
reference_manager::add_reference
subroutine, public add_reference(key, authors, title, source, volume, pages, year, doi)
add a reference to the bibliography
Definition reference_manager.F:131
reference_manager::cite_reference
subroutine, public cite_reference(key)
marks a given reference as cited.
Definition reference_manager.F:85
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16