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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 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 bazant1996, bazant1997, goedecker2002, lenosky2000, siepmann1995, &
48 stillinger1985, tersoff1988, tosi1964a, tosi1964b, yamada2000, &
49 dudarev1997, dudarev1998, dewar1977, dewar1985, rocha2006, &
50 stewart1989, thiel1992, repasky2002, stewart2007, weber2008, &
51 hunt2003, guidon2008, elber1987, jonsson1998, jonsson2000_1, &
52 jonsson2000_2, wales2004, stewart1982, e2002, laino2008, &
53 blochl1995, tao2003, vandevondele2006, vanvoorhis2015, hu2007, grimme2006, &
54 branduardi2007, schenter2008, beckeroussel1989, proynov2007, &
55 vandencic2006, becke1997, foiles1986, ricci2003, kolafa2004, &
56 kuhne2007, kunert2003, ceriotti2009, ceriotti2009b, guidon2009, &
57 barducbus2008, grimme2010, guidon2010, marques2012, jones2011, &
58 bernstein2009, bernstein2012, dick1958, mitchell1993, &
59 devynck2012, vandevondele2012, niklasson2003, shao2003, &
60 vandevondele2002, dion2004, romanperez2009, delben2012, &
61 sabatini2013, delben2013, kikuchi2009, putrino2000, &
62 putrino2002, sebastiani2001, weber2009, tran2013, golze2013, &
63 golze2015, golze2017a, golze2017b, tuckerman1992, zhao1994, &
64 tozer1996, goedecker2004, rengaraj2020, &
65 khaliullin2013, kruse2012, hutter2014, bengtsson1999, kantorovich2008, &
66 kantorovich2008a, wellendorff2012, niklasson2014, borstnik2014, &
67 rayson2009, grimme2011, fattebert2002, andreussi2012, &
68 khaliullin2007, khaliullin2008, merlot2014, lin2009, lin2013, lin2016ace, &
69 batzner2022, batatia2022, delben2015, souza2002, umari2002, stengel2009, &
70 luber2014, berghold2011, delben2015b, campana2009, &
71 schiffmann2015, bruck2014, rappe1992, ceriotti2012, &
72 ceriotti2010, walewski2014, monkhorst1976, macdonald1978, worlton1972, &
73 gilbert2008, schonherr2014, ceriotti2014, banihashemian2016, &
74 kapil2016, heinzmann1976, ehrhardt1985, rybkin2016, west2006, &
75 bates2013, andermatt2016, zhu2016, schuett2016, lu2004, &
76 becke1988b, migliore2009, mavros2015, holmberg2017, marek2014, &
77 stoychev2016, futera2017, bailey2006, papior2017, lehtola2018, &
78 brieuc2016, barca2018, scheiber2018, huang2011, heaton_burgess2007, &
79 schuett2018, holmberg2018, togo2018, staub2019, grimme2013, grimme2016, &
80 grimme2017, asgeirsson2017, bannwarth2019, katbashev2025, kondov2007, clabaut2020, &
81 clabaut2021, ren2011, ren2013, cohen2000, rogers2002, filippetti2000, &
82 limpanuparb2011, martin2003, yin2017, goerigk2017, &
83 wilhelm2016a, wilhelm2016b, wilhelm2017, wilhelm2018, wilhelm2021, lass2018, &
84 cp2kqs2020, iannuzzi2026, behler2007, behler2011, schran2020a, schran2020b, &
85 rycroft2009, thomas2015, brehm2018, brehm2020, shigeta2001, heinecke2016, &
86 brehm2021, bussy2021a, bussy2021b, ditler2021, ditler2022, mattiat2019, &
87 mattiat2022, belleflamme2023, knizia2013, musaelian2023, eriksen2020, &
88 bussy2023, bussy2024, wang2018, zeng2023, graml2024, solca2024, &
89 caldeweyher2017, caldeweyher2019, caldeweyher2020, wittmann2024, freeman1977, &
90 gruneis2009, &
91 stein2022, stein2024, pracht2019, &
92 blase2018, blase2020, bruneval2015, golze2019, gui2018, jacquemin2017, liu2020, &
93 sander2015, schreiber2008, vansetten2015, setyawan2010, ahart2024, knysh2024, &
94 schambeck2024, mewes2018, sertcan2024, drautz2019, lysogorskiy2021, bochkarev2024, &
95 vazdacruz2021, chen2025, hernandez2025, marek2025, hehn2022, hehn2024, pasquier2025, &
96 hanasaki2025, graml2026, tan2025, broyden1965, johnson1988, kerker1981, &
97 fuho1983, methfesselpaxton1989, marzari1999, dossantos2023, mermin1965, &
98 kuhneheskeprodan2020, schreder2021, schreder2024_1, schreder2024_2, &
99 shiga2022, lindh1995, chai2024a, rullan2026, sundararaman2017, andreussi2019, &
100 chai2025a, neugebauer2023, chai2024b, moynihan2017, cococcioni2005
101
102CONTAINS
103
104! **************************************************************************************************
105!> \brief adds references that can later be cited / printed using the key
106!> \par History
107!> 08.2007 created [Joost VandeVondele]
108!> \note
109!> - please add DOI whenever available, this will result in a clickable
110!> link in the input reference manual.
111!> - please provide for journal articles:
112!> - all author names, abbreviate the first names
113!> - the title of the article
114!> - the abbreviated journal name (please use the ISO4 standard)
115!> - volume
116!> - pages (in case there is starting and end page: please provide start page-end page;
117!> in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
118!> the article number)
119! **************************************************************************************************
120 SUBROUTINE add_all_references()
121 CALL add_reference(key=ceriotti2012, &
122 authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
123 title="Efficient First-Principles Calculation "// &
124 "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
125 source="Phys. Rev. Lett.", volume="109", pages="100604", &
126 year=2012, doi="10.1103/PhysRevLett.109.100604")
127
128 CALL add_reference(key=ceriotti2010, &
129 authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
130 title="Efficient stochastic thermostatting of path integral molecular dynamics", &
131 source="J. Chem. Phys.", volume="133", pages="124104", &
132 year=2010, doi="10.1063/1.3489925")
133
134 CALL add_reference(key=wellendorff2012, &
135 authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
136 "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
137 title="Density functionals for surface science: "// &
138 "Exchange-correlation model development with Bayesian error estimation", &
139 source="Phys. Rev. B", volume="85", pages="235149", &
140 year=2012, doi="10.1103/PhysRevB.85.235149")
141
142 CALL add_reference(key=brelaz1979, &
143 authors=s2a("D. Brelaz"), &
144 title="New methods to color the vertices of a graph", &
145 source="Commun. ACM", volume="22", pages="251-256", &
146 year=1979, doi="10.1145/359094.359101")
147
148 CALL add_reference(key=bengtsson1999, &
149 authors=s2a("L. Bengtsson"), &
150 title="Dipole correction for surface supercell calculations", &
151 source="Phys. Rev. B", volume="59", pages="12301-12304", &
152 year=1999, doi="10.1103/PhysRevB.59.12301")
153
154 CALL add_reference(key=foiles1986, &
155 authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
156 title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
157 source="Phys. Rev. B", volume="33", pages="7983-7991", &
158 year=1986, doi="10.1103/PhysRevB.33.7983")
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=batatia2022, &
168 authors=s2a("I. Batatia", "D. P. Kovacs", "G. N. C. Simm", "C. Ortner", "G. Csanyi"), &
169 title="MACE: Higher order equivariant message passing neural networks "// &
170 "for fast and accurate force fields", &
171 source="Adv. Neural Inf. Process. Syst.", volume="35", pages="11423-11436", &
172 year=2022, doi="10.48550/arXiv.2206.07697")
173
174 CALL add_reference(key=vandencic2006, &
175 authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
176 title="Second-order integrators for Langevin equations with holonomic constraints", &
177 source="Chem. Phys. Lett.", volume="429", pages="310-316", &
178 year=2006, doi="10.1016/j.cplett.2006.07.086")
179
180 CALL add_reference(key=hu2007, &
181 authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
182 title="Simulating water with the self-consistent-charge "// &
183 "density functional tight binding method: From molecular clusters to the liquid state", &
184 source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
185 year=2007, doi="10.1021/jp070308d")
186
187 CALL add_reference(key=zhao1994, &
188 authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
189 title="From electron densities to Kohn-Sham kinetic energies, "// &
190 "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
191 source="Phys. Rev. A", volume="50", pages="2138-2142", &
192 year=1994, doi="10.1103/PhysRevA.50.2138")
193
194 CALL add_reference(key=tozer1996, &
195 authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
196 title="Exchange-correlation potentials", &
197 source="J. Chem. Phys.", volume="105", pages="9200-9213", &
198 year=1996, doi="10.1063/1.472753")
199
200 CALL add_reference(key=blochl1995, &
201 authors=s2a(ö"P. E. Blchl"), &
202 title=‐‐"Electrostatic decoupling of periodic images of planewaveexpanded"// &
203 " densities and derived atomic point charges", &
204 source="J. Chem. Phys.", volume="103", pages="7422-7428", &
205 year=1995, doi="10.1063/1.470314", citation_key=ö"Blchl1995")
206
207 CALL add_reference(key=laino2008, &
208 authors=s2a("T. Laino", "J. Hutter"), &
209 title='Notes on "Ewald summation of electrostatic multipole interactions '// &
210 'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
211 source="J. Chem. Phys.", volume="129", pages="074102", &
212 year=2008, doi="10.1063/1.2970887")
213
214 CALL add_reference(key=e2002, &
215 authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
216 title="String method for the study of rare events", &
217 source="Phys. Rev. B", volume="66", pages="052301", &
218 year=2002, doi="10.1103/PhysRevB.66.052301")
219
220 CALL add_reference(key=wales2004, &
221 authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
222 title="A doubly nudged elastic band method for finding transition states", &
223 source="J. Chem. Phys.", volume="120", pages="2082-2094", &
224 year=2004, doi="10.1063/1.1636455")
225
226 CALL add_reference(key=jonsson2000_2, &
227 authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
228 title="A climbing image nudged elastic band method for finding "// &
229 "saddle points and minimum energy paths", &
230 source="J. Chem. Phys.", volume="113", pages="9901-9904", &
231 year=2000, doi="10.1063/1.1329672")
232
233 CALL add_reference(key=jonsson2000_1, &
234 authors=s2a("G. Henkelman", "H. Jonsson"), &
235 title="Improved tangent estimate in the nudged elastic band method for "// &
236 "finding minimum energy paths and saddle points", &
237 source="J. Chem. Phys.", volume="113", pages="9978-9985", &
238 year=2000, doi="10.1063/1.1323224")
239
240 CALL add_reference(key=jonsson1998, &
241 authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
242 title="Nudged elastic band method for finding minimum energy paths of transitions", &
243 source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
244 year=1998)
245
246 CALL add_reference(key=elber1987, &
247 authors=s2a("R. Elber", "M. Karplus"), &
248 title="A method for determining reaction paths in large molecules: Application to myoglobin", &
249 source="Chem. Phys. Lett.", volume="139", pages="375-380", &
250 year=1987, doi="10.1016/0009-2614(87)80576-6")
251
252 CALL add_reference(key=weber2008, &
253 authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
254 title="Direct energy functional minimization under orthogonality constraints", &
255 source="J. Chem. Phys.", volume="128", pages="084113", &
256 year=2008, doi="10.1063/1.2841077")
257
258 CALL add_reference(key=stewart2007, &
259 authors=s2a("J. J. P. Stewart"), &
260 title="Optimization of parameters for semiempirical methods V: "// &
261 "Modification of NDDO approximations and application to 70 elements", &
262 source="J. Mol. Model.", volume="13", pages="1173-1213", &
263 year=2007, doi="10.1007/s00894-007-0233-4")
264
265 CALL add_reference(key=repasky2002, &
266 authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
267 title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
268 source="J. Comput. Chem.", volume="23", pages="1601-1622", &
269 year=2002, doi="10.1002/jcc.10162")
270
271 CALL add_reference(key=thiel1992, &
272 authors=s2a("W. Thiel", "A. A. Voityuk"), &
273 title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
274 "and preliminary numerical results", &
275 source="Theor. Chim. Acta", volume="81", pages="391-404", &
276 year=1992, doi="10.1007/BF01134863")
277
278 CALL add_reference(key=stewart1989, &
279 authors=s2a("J. J. P. Stewart"), &
280 title="Optimization of parameters for semiempirical methods I. Method", &
281 source="J. Comput. Chem.", volume="10", pages="209-220", &
282 year=1989, doi="10.1002/jcc.540100208")
283
284 CALL add_reference(key=rocha2006, &
285 authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
286 title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
287 source="J. Comput. Chem.", volume="27", pages="1101-1111", &
288 year=2006, doi="10.1002/jcc.20425")
289
290 CALL add_reference(key=dewar1985, &
291 authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
292 title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
293 "general purpose quantum mechanical molecular model", &
294 source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
295 year=1985, doi="10.1021/ja00299a024")
296
297 CALL add_reference(key=dewar1977, &
298 authors=s2a("M. J. S. Dewar", "W. Thiel"), &
299 title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
300 source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
301 year=1977, doi="10.1021/ja00457a004")
302
303 CALL add_reference(key=henkelman1999, &
304 authors=s2a("G. Henkelman", "H. Jonsson"), &
305 title="A dimer method for finding saddle points on high dimensional "// &
306 "potential surfaces using only first derivatives", &
307 source="J. Chem. Phys.", volume="111", pages="7010-7022", &
308 year=1999, doi="10.1063/1.480097")
309
310 CALL add_reference(key=henkelman2014, &
311 authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
312 title="Basin constrained k-dimer method for saddle point finding", &
313 source="J. Chem. Phys.", volume="141", pages="164111", &
314 year=2014, doi="10.1063/1.4898664")
315
316 CALL add_reference(key=aguado2003, &
317 authors=s2a("A. Aguado", "P. A. Madden"), &
318 title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
319 source="J. Chem. Phys.", volume="119", pages="7471-7483", &
320 year=2003, doi="10.1063/1.1605941")
321
322 CALL add_reference(key=yamada2000, &
323 authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
324 title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
325 source="J. Alloys Compd.", volume="307", pages="10-16", &
326 year=2000, doi="10.1016/S0925-8388(00)00806-9")
327
328 CALL add_reference(key=tosi1964a, &
329 authors=s2a("F. G. Fumi", "M. P. Tosi"), &
330 title=—"Ionic sizes and born repulsive parameters in the NaCl-type alkali halidesI: "// &
331 "The Huggins-Mayer and Pauling forms", &
332 source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
333 year=1964, doi="10.1016/0022-3697(64)90159-3")
334
335 CALL add_reference(key=tosi1964b, &
336 authors=s2a("M. P. Tosi", "F. G. Fumi"), &
337 title=—"Ionic sizes and born repulsive parameters in the NaCl-type alkali halidesII: "// &
338 "The generalized Huggins-Mayer form", &
339 source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
340 year=1964, doi="10.1016/0022-3697(64)90160-X")
341
342 CALL add_reference(key=stillinger1985, &
343 authors=s2a("F. H. Stillinger", "T. A. Weber"), &
344 title="Computer simulation of local order in condensed phases of silicon", &
345 source="Phys. Rev. B", volume="31", pages="5262-5271", &
346 year=1985, doi="10.1103/PhysRevB.31.5262")
347
348 CALL add_reference(key=tersoff1988, &
349 authors=s2a("J. Tersoff"), &
350 title="Empirical interatomic potential for silicon with improved elastic properties", &
351 source="Phys. Rev. B", volume="38", pages="9902-9905", &
352 year=1988, doi="10.1103/PhysRevB.38.9902")
353
354 CALL add_reference(key=bazant1996, &
355 authors=s2a("M. Z. Bazant", "E. Kaxiras"), &
356 title="Modeling of covalent bonding in solids by inversion of cohesive energy curves", &
357 source="Phys. Rev. Lett.", volume="77", pages="4370-4373", &
358 year=1996, doi="10.1103/PhysRevLett.77.4370")
359
360 CALL add_reference(key=bazant1997, &
361 authors=s2a("M. Z. Bazant", "E. Kaxiras", "J. F. Justo"), &
362 title="Environment-dependent interatomic potential for bulk silicon", &
363 source="Phys. Rev. B", volume="56", pages="8542-8552", &
364 year=1997, doi="10.1103/PhysRevB.56.8542")
365
366 CALL add_reference(key=lenosky2000, &
367 authors=s2a("T. J. Lenosky", "B. Sadigh", "E. Alonso", "V. V. Bulatov", &
368 "T. Diaz de la Rubia", "J. Kim", "A. F. Voter", "J. D. Kress"), &
369 title="Highly optimized empirical potential model of silicon", &
370 source="Model. Simul. Mater. Sci. Eng.", volume="8", pages="825-841", &
371 year=2000, doi="10.1088/0965-0393/8/6/305")
372
373 CALL add_reference(key=goedecker2002, &
374 authors=s2a("S. Goedecker"), &
375 title="Optimization and parallelization of a force field for silicon using OpenMP", &
376 source="Comput. Phys. Commun.", volume="148", pages="124-135", &
377 year=2002, doi="10.1016/S0010-4655(02)00466-6")
378
379 CALL add_reference(key=siepmann1995, &
380 authors=s2a("J. I. Siepmann", "M. Sprik"), &
381 title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
382 source="J. Chem. Phys.", volume="102", pages="511-524", &
383 year=1995, doi="10.1063/1.469429")
384
385 CALL add_reference(key=bussi2007, &
386 authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
387 title="Canonical sampling through velocity rescaling", &
388 source="J. Chem. Phys.", volume="126", pages="014101", &
389 year=2007, doi="10.1063/1.2408420")
390
391 CALL add_reference(key=nose1984a, &
392 authors=s2a("S. Nose"), &
393 title="A unified formulation of the constant temperature molecular dynamics methods ", &
394 source="J. Chem. Phys.", volume="81", pages="511-519", &
395 year=1984, doi="10.1063/1.447334")
396
397 CALL add_reference(key=nose1984b, &
398 authors=s2a("S. Nose"), &
399 title="A molecular dynamics method for simulations in the canonical ensemble", &
400 source="Mol. Phys.", volume="52", pages="255-268", &
401 year=1984, doi="10.1080/00268978400101201")
402
403 CALL add_reference(key=vandevondele2005a, &
404 authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
405 "T. Chassaing", "J. Hutter"), &
406 title="QUICKSTEP: Fast and accurate density functional calculations "// &
407 "using a mixed Gaussian and plane waves approach", &
408 source="Comput. Phys. Commun.", volume="167", pages="103-128", &
409 year=2005, doi="10.1016/j.cpc.2004.12.014")
410
411 CALL add_reference(key=vandevondele2003, &
412 authors=s2a("J. VandeVondele", "J. Hutter"), &
413 title="An efficient orbital transformation method for electronic structure calculations", &
414 source="J. Chem. Phys.", volume="118", pages="4365-4369", &
415 year=2003, doi="10.1063/1.1543154")
416
417 CALL add_reference(key=laino2005, &
418 authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
419 title="An efficient real space multigrid QM/MM electrostatic coupling", &
420 source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
421 year=2005, doi="10.1021/ct050123f")
422
423 CALL add_reference(key=laino2006, &
424 authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
425 title="An efficient linear-scaling electrostatic coupling for treating "// &
426 "periodic boundary conditions in QM/MM simulations", &
427 source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", &
428 year=2006, doi="10.1021/ct6001169")
429
430 CALL add_reference(key=goedecker1996, &
431 authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), &
432 title="Separable dual-space Gaussian pseudopotentials", &
433 source="Phys. Rev. B", volume="54", pages="1703-1710", &
434 year=1996, doi="10.1103/PhysRevB.54.1703")
435
436 CALL add_reference(key=hartwigsen1998, &
437 authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), &
438 title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
439 source="Phys. Rev. B", volume="58", pages="3641-3662", &
440 year=1998, doi="10.1103/PhysRevB.58.3641")
441
442 CALL add_reference(key=krack2005, &
443 authors=s2a("M. Krack"), &
444 title="Pseudopotentials for H to Kr optimized for "// &
445 "gradient-corrected exchange-correlation functionals", &
446 source="Theor. Chem. Acc.", volume="114", pages="145-152", &
447 year=2005, doi="10.1007/s00214-005-0655-y")
448
449 CALL add_reference(key=lippert1997, &
450 authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
451 title="A hybrid Gaussian and plane wave density functional scheme", &
452 source="Mol. Phys.", volume="92", pages="477-487", &
453 year=1997, doi="10.1080/002689797170220")
454
455 CALL add_reference(key=lippert1999, &
456 authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
457 title="The Gaussian and augmented-plane-wave density functional method for "// &
458 "ab initio molecular dynamics simulations", &
459 source="Theor. Chem. Acc.", volume="103", pages="124-140", &
460 year=1999, doi="10.1007/s002140050523")
461
462 CALL add_reference(key=krack2002, &
463 authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), &
464 title="Ab initio x-ray scattering of liquid water", &
465 source="J. Chem. Phys.", volume="117", pages="9409-9412", &
466 year=2002, doi="10.1063/1.1517040")
467
468 CALL add_reference(key=krack2000, &
469 authors=s2a("M. Krack", "M. Parrinello"), &
470 title="All-electron ab-initio molecular dynamics", &
471 source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", &
472 year=2000, doi="10.1039/b001167n")
473
474 CALL add_reference(key=iannuzzi2007, &
475 authors=s2a("M. Iannuzzi", "J. Hutter"), &
476 title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
477 source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", &
478 year=2007, doi="10.1039/b615522g")
479
480 CALL add_reference(key=iannuzzi2006, &
481 authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), &
482 title="Density functional embedding for molecular systems", &
483 source="Chem. Phys. Lett.", volume="421", pages="16-20", &
484 year=2006, doi="10.1016/j.cplett.2005.08.155")
485
486 CALL add_reference(key=iannuzzi2005, &
487 authors=s2a("M. Iannuzzi", "T. Chassaing", "T. Wallman", "J. Hutter"), &
488 title="Ground and excited state density functional calculations with the "// &
489 "Gaussian and augmented-plane-wave method", &
490 source="CHIMIA", volume="59", pages="499-503", &
491 year=2005, doi="10.2533/000942905777676164")
492
493 CALL add_reference(key=toukmaji1996, &
494 authors=s2a("A. Y. Toukmaji", "J. A. Board"), &
495 title="Ewald summation techniques in perspective: A survey", &
496 source="Comput. Phys. Commun.", volume="95", pages="73-92", &
497 year=1996, doi="10.1016/0010-4655(96)00016-1")
498
499 CALL add_reference(key=martyna1999, &
500 authors=s2a("G. J. Martyna", "M. E. Tuckerman"), &
501 title="A reciprocal space based method for treating long range interactions in "// &
502 "ab initio and force-field-based calculations in clusters", &
503 source="J. Chem. Phys.", volume="110", pages="2810-2821", &
504 year=1999, doi="10.1063/1.477923")
505
506 CALL add_reference(key=vandevondele2005b, &
507 authors=s2a("J. VandeVondele", "M. Sprik"), &
508 title="A molecular dynamics study of the hydroxyl radical in solution "// &
509 "applying self-interaction-corrected density functional methods", &
510 source="Phys. Chem. Chem. Phys.", volume="7", pages="1363-1367", &
511 year=2005, doi="10.1039/b501603g")
512
513 CALL add_reference(key=perdew1981, &
514 authors=s2a("J. P. Perdew", "A. Zunger"), &
515 title="Self-interaction correction to density-functional approximations for many-electron systems", &
516 source="Phys. Rev. B", volume="23", pages="5048-5079", &
517 year=1981, doi="10.1103/PhysRevB.23.5048")
518
519 CALL add_reference(key=avezac2005, &
520 authors=s2a("M. d'Avezac", "M. Calandra", "F. Mauri"), &
521 title="Density functional theory description of hole-trapping in SiO2: "// &
522 "A self-interaction-corrected approach", &
523 source="Phys. Rev. B", volume="71", pages="205210", &
524 year=2005, doi="10.1103/PhysRevB.71.205210")
525
526 CALL add_reference(key=zhechkov2005, &
527 authors=s2a("L. Zhechkov", "T. Heine", "S. Patchkovskii", "G. Seifert", "H. A. Duarte"), &
528 title="An efficient a Posteriori treatment for dispersion interaction in "// &
529 "density-functional-based tight binding", &
530 source="J. Chem. Theory Comput.", volume="1", pages="841-847", &
531 year=2005, doi="10.1021/ct050065y")
532
533 CALL add_reference(key=elstner1998, &
534 authors=s2a("M. Elstner", "D. Porezag", "G. Jungnickel", "J. Elsner", &
535 "M. Haugk", "T. Frauenheim", "S. Suhai", "G. Seifert"), &
536 title="Self-consistent-charge density-functional tight-binding method for "// &
537 "simulations of complex materials properties", &
538 source="Phys. Rev. B", volume="58", pages="7260-7268", &
539 year=1998, doi="10.1103/PhysRevB.58.7260")
540
541 CALL add_reference(key=seifert1996, &
542 authors=s2a("G. Seifert", "D. Porezag", "T. Frauenheim"), &
543 title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", &
544 source="Int. J. Quantum Chem.", volume="58", pages="185-192", &
545 year=1996, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
546
547 CALL add_reference(key=porezag1995, &
548 authors=s2a("D. Porezag", "T. Frauenheim", "T. Kohler", "G. Seifert", "R. Kaschner"), &
549 title="Construction of tight-binding-like potentials on the basis of density-functional "// &
550 "theory: Application to carbon", &
551 source="Phys. Rev. B", volume="51", pages="12947-12957", &
552 year=1995, doi="10.1103/PhysRevB.51.12947")
553
554 CALL add_reference(key=frigo2005, &
555 authors=s2a("M. Frigo", "S. G. Johnson"), &
556 title="The design and implementation of FFTW3", &
557 source="Proc. IEEE", volume="93", pages="216-231", &
558 year=2005, doi="10.1109/JPROC.2004.840301")
559
560 CALL add_reference(key=genovese2006, &
561 authors=s2a("L. Genovese", "T. Deutsch", "A. Neelov", "S. Goedecker", "G. Beylkin"), &
562 title="Efficient solution of Poisson's equation with free boundary conditions", &
563 source="J. Chem. Phys.", volume="125", pages="074105", &
564 year=2006, doi="10.1063/1.2335442")
565
566 CALL add_reference(key=genovese2007, &
567 authors=s2a("L. Genovese", "T. Deutsch", "S. Goedecker"), &
568 title="Efficient and accurate three-dimensional Poisson solver for surface problems", &
569 source="J. Chem. Phys.", volume="127", pages="054704", &
570 year=2007, doi="10.1063/1.2754685")
571
572 CALL add_reference(key=minary2003, &
573 authors=s2a("P. Minary", "G. J. Martyna", "M. E. Tuckerman"), &
574 title="Algorithms and novel applications based on the isokinetic ensemble. "// &
575 "I. Biophysical and path integral molecular dynamics", &
576 source="J. Chem. Phys.", volume="118", pages="2510-2526", &
577 year=2003, doi="10.1063/1.1534582")
578
579 CALL add_reference(key=evans1983, &
580 authors=s2a("D. J. Evans", "W. G. Hoover", "B. H. Failor", "B. Moran", "A. J. C. Ladd"), &
581 title="Nonequilibrium molecular dynamics via Gauss's principle of least constraint", &
582 source="Phys. Rev. A", volume="28", pages="1016-1021", &
583 year=1983, doi="10.1103/PhysRevA.28.1016")
584
585 CALL add_reference(key=byrd1995, &
586 authors=s2a("R. H. Byrd", "P. H. Lu", "J. Nocedal", "C. Y. Zhu"), &
587 title="A Limited Memory Algorithm for Bound Constrained Optimization", &
588 source="SIAM J. Sci. Comput.", volume="16", pages="1190-1208", &
589 year=1995, doi="10.1137/0916069")
590
591 CALL add_reference(key=vandevondele2007, &
592 authors=s2a("J. VandeVondele", "J. Hutter"), &
593 title="Gaussian basis sets for accurate calculations on molecular systems "// &
594 "in gas and condensed phases", &
595 source="J. Chem. Phys.", volume="127", pages="114105", &
596 year=2007, doi="10.1063/1.2770708")
597
598 CALL add_reference(key=ortiz1994, &
599 authors=s2a("G. Ortiz", "P. Ballone"), &
600 title="Correlation energy, structure factor, radial distribution function, "// &
601 "and momentum distribution of the spin-polarized uniform electron gas", &
602 source="Phys. Rev. B", volume="50", pages="1391-1405", &
603 year=1994, doi="10.1103/PhysRevB.50.1391")
604
605 CALL add_reference(key=becke1988, &
606 authors=s2a("A. D. Becke"), &
607 title="Density-functional exchange-energy approximation with correct asymptotic behavior", &
608 source="Phys. Rev. A", volume="38", pages="3098-3100", &
609 year=1988, doi="10.1103/PhysRevA.38.3098")
610
611 CALL add_reference(key=perdew1996, &
612 authors=s2a("J. P. Perdew", "K. Burke", "M. Ernzerhof"), &
613 title="Generalized gradient approximation made simple", &
614 source="Phys. Rev. Lett.", volume="77", pages="3865-3868", &
615 year=1996, doi="10.1103/PhysRevLett.77.3865")
616
617 CALL add_reference(key=zhang1998, &
618 authors=s2a("Y. K. Zhang", "W. T. Yang"), &
619 title="Comment on Generalized gradient approximation made simple", &
620 source="Phys. Rev. Lett.", volume="80", pages="890-890", &
621 year=1998, doi="10.1103/PhysRevLett.80.890")
622
623 CALL add_reference(key=perdew2008, &
624 authors=s2a("J. P. Perdew", "A. Ruzsinszky", "G. I. Csonka", "O. A. Vydrov", &
625 "G. E. Scuseria", "L. A. Constantin", "X. Zhou", "K. Burke"), &
626 title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
627 source="Phys. Rev. Lett.", volume="100", pages="136406-136409", &
628 year=2008, doi="10.1103/PhysRevLett.100.136406")
629
630 CALL add_reference(key=lee1988, &
631 authors=s2a("C. T. Lee", "W. T. Yang", "R. G. Parr"), &
632 title="Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", &
633 source="Phys. Rev. B", volume="37", pages="785-789", &
634 year=1988, doi="10.1103/PhysRevB.37.785")
635
636 CALL add_reference(key=heyd2004, &
637 authors=s2a("J. Heyd", "G. E. Scuseria"), &
638 title="Assessment and validation of a screened Coulomb hybrid density functional", &
639 source="J. Chem. Phys.", volume="120", pages="7274-7280", &
640 year=2004, doi="10.1063/1.1668634")
641
642 CALL add_reference(key=heyd2003, &
643 authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
644 title="Hybrid functionals based on a screened Coulomb potential", &
645 source="J. Chem. Phys.", volume="118", pages="8207-8215", &
646 year=2003, doi="10.1063/1.1564060")
647
648 CALL add_reference(key=heyd2006, &
649 authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
650 title="Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003]", &
651 source="J. Chem. Phys.", volume="124", pages="219906", &
652 year=2006, doi="10.1063/1.2204597")
653
654 CALL add_reference(key=vydrov2006, &
655 authors=s2a("O. A. Vydrov", "J. Heyd", "A. V. Krukau", "G. E. Scuseria"), &
656 title="Importance of short-range versus long-range Hartree-Fock exchange "// &
657 "for the performance of hybrid density functionals", &
658 source="J. Chem. Phys.", volume="125", pages="074106", &
659 year=2006, doi="10.1063/1.2244560")
660
661 CALL add_reference(key=vosko1980, &
662 authors=s2a("S. H. Vosko", "L. Wilk", "M. Nusair"), &
663 title="Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis", &
664 source="Can. J. Phys.", volume="58", pages="1200-1211", &
665 year=1980, doi="10.1139/p80-159")
666
667 CALL add_reference(key=essmann1995, &
668 authors=s2a("U. Essmann", "L. Perera", "M. L. Berkowitz", "T. Darden", &
669 "H. Lee", "L. G. Pedersen"), &
670 title="A smooth particle mesh Ewald method", &
671 source="J. Chem. Phys.", volume="103", pages="8577-8593", &
672 year=1995, doi="10.1063/1.470117")
673
674 CALL add_reference(key=ewald1921, &
675 authors=s2a("P. P. Ewald"), &
676 title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
677 source="Ann. Phys.", volume="369", pages="253-287", &
678 year=1921, doi="10.1002/andp.19213690304")
679
680 CALL add_reference(key=darden1993, &
681 authors=s2a("T. Darden", "D. York", "L. Pedersen"), &
682 title="Particle mesh Ewald: An N log(N) method for Ewald sums in large systems ", &
683 source="J. Chem. Phys.", volume="98", pages="10089-10092", &
684 year=1993, doi="10.1063/1.464397")
685
686 CALL add_reference(key=dudarev1997, &
687 authors=s2a("S. L. Dudarev", "D. N. Manh", "A. P. Sutton"), &
688 title="Effect of Mott-Hubbard correlations on the electronic structure "// &
689 "and structural stability of uranium dioxide", &
690 source="Philos. Mag. B", volume="75", pages="613-628", &
691 year=1997, doi="10.1080/13642819708202343")
692
693 CALL add_reference(key=dudarev1998, &
694 authors=s2a("S. L. Dudarev", "G. A. Botton", "S. Y. Savrasov", "C. J. Humphreys", &
695 "A. P. Sutton"), &
696 title="Electron-energy-loss spectra and the structural stability of "// &
697 "nickel oxide: An LSDA+U study", &
698 source="Phys. Rev. B", volume="57", pages="1505-1509", &
699 year=1998, doi="10.1103/PhysRevB.57.1505")
700
701 CALL add_reference(key=hunt2003, &
702 authors=s2a("P. Hunt", "M. Sprik", "R. Vuilleumier"), &
703 title="Thermal versus electronic broadening in the density of states of liquid water", &
704 source="Chem. Phys. Lett.", volume="376", pages="68-74", &
705 year=2003, doi="10.1016/S0009-2614(03)00954-0")
706
707 CALL add_reference(key=guidon2008, &
708 authors=s2a("M. Guidon", "F. Schiffmann", "J. Hutter", "J. VandeVondele"), &
709 title="Ab initio molecular dynamics using hybrid density functionals", &
710 source="J. Chem. Phys.", volume="128", pages="214104", &
711 year=2008, doi="10.1063/1.2931945")
712
713 CALL add_reference(key=stewart1982, &
714 authors=s2a("J. J. P. Stewart", "P. Csaszar", "P. Pulay"), &
715 title="Fast semi-empirical calculations", &
716 source="J. Comput. Chem.", volume="3", pages="227-228", &
717 year=1982, doi="10.1002/jcc.540030214")
718
719 CALL add_reference(key=tan2025, &
720 authors=s2a("C. W. Tan", "M. L. Descoteaux", "M. Kotak", "G. de Miranda Nascimento", &
721 "S. R. Kavanagh", "L. Zichi", "M. Wang", "A. Saluja", "Y. R. Hu", &
722 "T. Smidt", "A. Johansson", "W. C. Witt", "B. Kozinsky", "A. Musaelian"), &
723 title="High-performance training and inference for deep equivariant interatomic potentials", &
724 source="arXiv", pages="2504.16068", &
725 year=2025, doi="10.48550/arXiv.2504.16068")
726
727 CALL add_reference(key=tao2003, &
728 authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), &
729 title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
730 "gradient approximation designed for molecules and solids", &
731 source="Phys. Rev. Lett.", volume="91", pages="146401", &
732 year=2003, doi="10.1103/PhysRevLett.91.146401")
733
734 CALL add_reference(key=vandevondele2006, &
735 authors=s2a("J. VandeVondele", "M. Iannuzzi", "J. Hutter"), &
736 title="Large scale condensed matter calculations using the Gaussian and "// &
737 "augmented plane waves method", &
738 source="Computer Simulations in Condensed Matter Systems: "// &
739 "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", &
740 year=2006, doi="10.1007/3-540-35273-2_8")
741
742 CALL add_reference(key=grimme2006, &
743 authors=s2a("S. Grimme"), &
744 title="Semiempirical GGA-type density functional constructed with "// &
745 "a long-range dispersion correction", &
746 source="J. Comput. Chem.", volume="27", pages="1787-1799", &
747 year=2006, doi="10.1002/jcc.20495")
748
749 CALL add_reference(key=grimme2010, &
750 authors=s2a("S. Grimme", "J. Antony", "S. Ehrlich", "H. Krieg"), &
751 title="A consistent and accurate ab initio parametrization of density "// &
752 "functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
753 source="J. Chem. Phys.", volume="132", pages="154104", &
754 year=2010, doi="10.1063/1.3382344")
755
756 CALL add_reference(key=grimme2011, &
757 authors=s2a("S. Grimme", "S. Ehrlich", "L. Goerigk"), &
758 title="Effect of the damping function in dispersion corrected density functional theory", &
759 source="J. Comput. Chem.", volume="32", pages="1456", &
760 year=2011, doi="10.1002/jcc.21759")
761
762 CALL add_reference(key=grimme2013, &
763 authors=s2a("S. Grimme"), &
764 title="A simplified Tamm-Dancoff density functional approach for the "// &
765 "electronic excitation spectra of very large molecules", &
766 source="J. Chem. Phys.", volume="138", pages="244104", &
767 year=2013, doi="10.1063/1.4811331")
768
769 CALL add_reference(key=grimme2016, &
770 authors=s2a("S. Grimme", "C. Bannwarth"), &
771 title="Ultra-fast computation of electronic spectra for large systems by "// &
772 "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
773 source="J. Chem. Phys.", volume="145", pages="054103", &
774 year=2016, doi="10.1063/1.4959605")
775
776 CALL add_reference(key=grimme2017, &
777 authors=s2a("S. Grimme", "C. Bannwarth", "P. Shushkov"), &
778 title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// &
779 "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// &
780 "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", &
781 source="J. Chem. Theory Comput.", volume="13", pages="1989", &
782 year=2017, doi="10.1021/acs.jctc.7b00118")
783
784 CALL add_reference(key=asgeirsson2017, &
785 authors=s2a("V. Asgeirsson", "C. A. Bauer", "S. Grimme"), &
786 title="Quantum chemical calculation of electron ionization mass spectra "// &
787 "for general organic and inorganic molecules", &
788 source="Chem. Sci.", volume="8", pages="4879-4895", &
789 year=2017, doi="10.1039/C7SC00601B")
790
791 CALL add_reference(key=bannwarth2019, &
792 authors=s2a("C. Bannwarth", "S. Ehlert", "S. Grimme"), &
793 title="GFN2-xTB--An Accurate and Broadly Parametrized Self-Consistent "// &
794 "Tight-Binding Quantum Chemical Method with Multipole Electrostatics "// &
795 "and Density-Dependent Dispersion Contributions", &
796 source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
797 year=2019, doi="10.1021/acs.jctc.8b01176")
798
799 CALL add_reference(key=neugebauer2023, &
800 authors=s2a("H. Neugebauer", "B. Baedorf", "S. Ehlert", "A. Hansen", "S. Grimme"), &
801 title="High-throughput screening of spin states for transition metal complexes "// &
802 "with spin-polarized extended tight-binding methods", &
803 source="J. Comput. Chem.", volume="44", pages="2120-2129", &
804 year=2023, doi="10.1002/jcc.27185")
805
806 CALL add_reference(key=katbashev2025, &
807 authors=s2a("A. Katbashev", "M. Stahn", "T. Rose", "V. Alizadeh", &
808 "M. Friede", "C. Plett", "P. Steinbach", "S. Ehlert"), &
809 title="Overview on Building Blocks and Applications of Efficient and Robust "// &
810 "Extended Tight Binding", &
811 source="J. Phys. Chem. A", volume="129", pages="2667-2682", &
812 year=2025, doi="10.1021/acs.jpca.4c08263")
813
814 CALL add_reference(key=branduardi2007, &
815 authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
816 title="From A to B in free energy space", &
817 source="J. Chem. Phys.", volume="126", pages="054103", &
818 year=2007, doi="10.1063/1.2432340")
819
820 CALL add_reference(key=schenter2008, &
821 authors=s2a("D. T. Chang", "G. K. Schenter", "B. C. Garrett"), &
822 title="Self-consistent polarization neglect of diatomic differential overlap: "// &
823 "Applications to water clusters", &
824 source="J. Chem. Phys.", volume="128", pages="164111", &
825 year=2008, doi="10.1063/1.2905230")
826
827 CALL add_reference(key=proynov2007, &
828 authors=s2a("E. Proynov", "Z. Gan", "J. Kong"), &
829 title="Analytical representation of the Becke-Roussel exchange functional", &
830 source="Chem. Phys. Lett.", volume="455", pages="103-109", &
831 year=2008, doi="10.1016/j.cplett.2008.02.039")
832
833 CALL add_reference(key=beckeroussel1989, &
834 authors=s2a("A. D. Becke", "M. R. Roussel"), &
835 title="Exchange holes in inhomogeneous systems: A coordinate-space model", &
836 source="Phys. Rev. A", volume="39", pages="3761-3767", &
837 year=1989, doi="10.1103/PhysRevA.39.3761")
838
839 CALL add_reference(key=becke1997, &
840 authors=s2a("A. D. Becke"), &
841 title="Density-functional thermochemistry . 5. "// &
842 "Systematic optimization of exchange-correlation functionals", &
843 source="J. Chem. Phys.", volume="107", pages="8554-8560", &
844 year=1997, doi="10.1063/1.475007")
845
846 CALL add_reference(key=ricci2003, &
847 authors=s2a("A. Ricci", "G. Ciccotti"), &
848 title="Algorithms for Brownian dynamics", &
849 source="Mol. Phys.", volume="101", pages="1927-1931", &
850 year=2003, doi="10.1080/0026897031000108113")
851
852 CALL add_reference(key=kolafa2004, &
853 authors=s2a("J. Kolafa"), &
854 title="Time-reversible always stable predictor-corrector method for "// &
855 "molecular dynamics of polarizable molecules", &
856 source="J. Comput. Chem.", volume="25", pages="335-342", &
857 year=2004, doi="10.1002/jcc.10385")
858
859 CALL add_reference(key=kuhne2007, &
860 authors=s2a(ü"T. D. Khne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), &
861 title="Efficient and accurate Car-Parrinello-like approach to "// &
862 "Born-Oppenheimer molecular dynamics", &
863 source="Phys. Rev. Lett.", volume="98", pages="066401", &
864 year=2007, doi="10.1103/PhysRevLett.98.066401", citation_key=ü"Khne2007")
865
866 CALL add_reference(key=rengaraj2020, &
867 authors=s2a("V. Rengaraj", "M. Lass", "C. Plessl", "T. D. Kuhne"), &
868 title="Accurate Sampling with Noisy Forces from Approximate Computing", &
869 source="Computation", volume="8", pages="39", &
870 year=2020, doi="10.3390/computation8020039")
871
872 CALL add_reference(key=kunert2003, &
873 authors=s2a("T. Kunert", "R. Schmidt"), &
874 title="Non-adiabatic quantum molecular dynamics: "// &
875 "General formalism and case study H-2(+) in strong laser fields", &
876 source="Eur. Phys. J. D", volume="25", pages="15-24", &
877 year=2003, doi="10.1140/epjd/e2003-00086-8")
878
879 CALL add_reference(key=ceriotti2009, &
880 authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
881 title="Langevin equation with colored noise for constant-temperature "// &
882 "molecular dynamics simulations", &
883 source="Phys. Rev. Lett.", volume="102", pages="020601", &
884 year=2009, doi="10.1103/PhysRevLett.102.020601")
885
886 CALL add_reference(key=ceriotti2009b, &
887 authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
888 title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
889 source="Phys. Rev. Lett.", volume="103", pages="030603", &
890 year=2009, doi="10.1103/PhysRevLett.103.030603")
891
892 CALL add_reference(key=guidon2009, &
893 authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
894 title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// &
895 "Using Gaussian Basis Sets", &
896 source="J. Chem. Theory Comput.", volume="5", pages="3010-3021", &
897 year=2009, doi="10.1021/ct900494g")
898
899 CALL add_reference(key=barducbus2008, &
900 authors=s2a("A. Barducci", "G. Bussi", "M. Parrinello"), &
901 title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
902 source="Phys. Rev. Lett.", volume="100", pages="020603", &
903 year=2008, doi="10.1103/PhysRevLett.100.020603")
904
905 CALL add_reference(key=guidon2010, &
906 authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
907 title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
908 source="J. Chem. Theory Comput.", volume="6", pages="2348-2364", &
909 year=2010, doi="10.1021/ct1002225")
910
911 CALL add_reference(key=marques2012, &
912 authors=s2a("M. A. L. Marques", "M. J. T. Oliveira", "T. Burnus"), &
913 title="LIBXC: A library of exchange and correlation functionals for density functional theory", &
914 source="Comput. Phys. Commun.", volume="183", pages="2272-2281", &
915 year=2012, doi="10.1016/j.cpc.2012.05.007")
916
917 CALL add_reference(key=lehtola2018, &
918 authors=s2a("S. Lehtola", "C. Steigemann", "M. J. T. Oliveira", "M. A. L. Marques"), &
919 title="Recent developments in libxc - A comprehensive library of "// &
920 "functionals for density functional theory", &
921 source="SoftwareX", volume="7", pages="1-5", &
922 year=2018, doi="10.1016/j.softx.2017.11.002")
923
924 CALL add_reference(key=jones2011, &
925 authors=s2a("A. Jones", "B. Leimkuhler"), &
926 title="Adaptive stochastic methods for sampling driven molecular systems", &
927 source="J. Chem. Phys.", volume="135", pages="084125", &
928 year=2011, doi="10.1063/1.3626941")
929
930 CALL add_reference(key=bernstein2012, &
931 authors=s2a("N. Bernstein", "C. Varnai", "I. Solt", "S. A. Winfield", &
932 "M. C. Payne", "I. Simon", "M. Fuxreiter", "G. Csanyi"), &
933 title="QM/MM simulation of liquid water with an adaptive quantum region", &
934 source="Phys. Chem. Chem. Phys.", volume="14", pages="646-656", &
935 year=2012, doi="10.1039/c1cp22600b")
936
937 CALL add_reference(key=bernstein2009, &
938 authors=s2a("N. Bernstein", "J. R. Kermode", "G. Csanyi"), &
939 title="Hybrid atomistic simulation methods for materials systems", &
940 source="Rep. Prog. Phys.", volume="72", pages="026501", &
941 year=2009, doi="10.1088/0034-4885/72/2/026501")
942
943 CALL add_reference(key=dick1958, &
944 authors=s2a("B. G. Dick", "A. W. Overhauser"), &
945 title="Theory of the Dielectric Constants of Alkali Halide Crystals", &
946 source="Phys. Rev.", volume="112", pages="90", &
947 year=1958, doi="10.1103/PhysRev.112.90")
948
949 CALL add_reference(key=mitchell1993, &
950 authors=s2a("P. J. Mitchell", "D. Fincham"), &
951 title="Shell model simulations by adiabatic dynamics", &
952 source="J. Phys. Condens. Matter", volume="5", pages="1031", &
953 year=1993, doi="10.1088/0953-8984/5/8/006")
954
955 CALL add_reference(key=devynck2012, &
956 authors=s2a("F. Devynck", "M. Iannuzzi", "M. Krack"), &
957 title="Frenkel pair recombinations in UO2: Importance of explicit "// &
958 "description of polarizability in core-shell molecular dynamics simulations", &
959 source="Phys. Rev. B", volume="85", pages="184103", &
960 year=2012, doi="10.1103/PhysRevB.85.184103")
961
962 CALL add_reference(key=vandevondele2012, &
963 authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), &
964 title="Linear Scaling Self-Consistent Field Calculations with "// &
965 "Millions of Atoms in the Condensed Phase", &
966 source="J. Chem. Theory Comput.", volume="8", pages="3565-3573", &
967 year=2012, doi="10.1021/ct200897x")
968
969 CALL add_reference(key=niklasson2003, &
970 authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), &
971 title="Trace resetting density matrix purification in O(N) self-consistent-field theory", &
972 source="J. Chem. Phys.", volume="118", pages="8611-8620", &
973 year=2003, doi="10.1063/1.1559913")
974
975 CALL add_reference(key=shao2003, &
976 authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), &
977 title="Curvy steps for density matrix-based energy minimization: "// &
978 "Application to large-scale self-consistent-field calculations", &
979 source="J. Chem. Phys.", volume="118", pages="6144-6151", &
980 year=2003, doi="10.1063/1.1558476")
981
982 CALL add_reference(key=vandevondele2002, &
983 authors=s2a("J. VandeVondele", "U. Rothlisberger"), &
984 title="Canonical adiabatic free energy sampling (CAFES): "// &
985 "A novel method for the exploration of free energy surfaces", &
986 source="J. Phys. Chem. B", volume="106", pages="203-208", &
987 year=2002, doi="10.1021/jp013346k")
988
989 CALL add_reference(key=dion2004, &
990 authors=s2a("M. Dion", "H. Rydberg", "E. Schroder", "D. C. Langreth", "B. I. Lundqvist"), &
991 title="Van der Waals density functional for general geometries", &
992 source="Phys. Rev. Lett.", volume="92", pages="246401", &
993 year=2004, doi="10.1103/PhysRevLett.92.246401")
994
995 CALL add_reference(key=romanperez2009, &
996 authors=s2a("G. Roman-Perez", "J. M. Soler"), &
997 title="Efficient Implementation of a van der Waals Density Functional: "// &
998 "Application to Double-Wall Carbon Nanotubes", &
999 source="Phys. Rev. Lett.", volume="103", pages="096102", &
1000 year=2009, doi="10.1103/PhysRevLett.103.096102")
1001
1002 CALL add_reference(key=delben2012, &
1003 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1004 title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
1005 "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
1006 source="J. Chem. Theory Comput.", volume="8", pages="4177-4188", &
1007 year=2012, doi="10.1021/ct300531w")
1008
1009 CALL add_reference(key=sabatini2013, &
1010 authors=s2a("R. Sabatini", "T. Gorni", "S. de Gironcoli"), &
1011 title="Nonlocal van der Waals density functional made simple and efficient", &
1012 source="Phys. Rev. B", volume="87", pages="041108(R)", &
1013 year=2013, doi="10.1103/PhysRevB.87.041108")
1014
1015 CALL add_reference(key=walewski2014, &
1016 authors=s2a("L. Walewski", "H. Forbert", "D. Marx"), &
1017 title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", &
1018 source="Comput. Phys. Commun.", volume="185", pages="884-899", &
1019 year=2014, doi="10.1016/j.cpc.2013.12.011")
1020
1021 CALL add_reference(key=delben2013, &
1022 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1023 title="Electron Correlation in the Condensed Phase from a Resolution of "// &
1024 "Identity Approach Based on the Gaussian and Plane Waves Scheme", &
1025 source="J. Chem. Theory Comput.", volume="9", pages="2654-2671", &
1026 year=2013, doi="10.1021/ct4002202")
1027
1028 CALL add_reference(key=kikuchi2009, &
1029 authors=s2a("Y. Kikuchi", "Y. Imamura", "H. Nakai"), &
1030 title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// &
1031 "Mulliken-, Grid-, and Conventional Energy Density Analyses", &
1032 source="Int. J. Quantum Chem.", volume="109", pages="2464-2473", &
1033 year=2009, doi="10.1002/qua.22017")
1034
1035 CALL add_reference(key=putrino2000, &
1036 authors=s2a("A. Putrino", "D. Sebastiani", "M. Parrinello"), &
1037 title="Generalized Variational Density Functional Perturbation Theory", &
1038 source="J. Chem. Phys.", volume="113", pages="7102-7109", &
1039 year=2000, doi="10.1063/1.1312830")
1040
1041 CALL add_reference(key=tran2013, &
1042 authors=s2a("F. Tran", "J. Hutter"), &
1043 title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", &
1044 source="J. Chem. Phys.", volume="138", pages="204103", &
1045 year=2013, doi="10.1063/1.4807332")
1046
1047 CALL add_reference(key=putrino2002, &
1048 authors=s2a("A. Putrino", "M. Parrinello"), &
1049 title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
1050 source="Phys. Rev. Lett.", volume="88", pages="176401", &
1051 year=2002, doi="10.1103/PhysRevLett.88.176401")
1052
1053 CALL add_reference(key=sebastiani2001, &
1054 authors=s2a("D. Sebastiani", "M. Parrinello"), &
1055 title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
1056 source="J. Phys. Chem. A", volume="105", pages="1951-1958", &
1057 year=2001, doi="10.1021/jp002807j")
1058
1059 CALL add_reference(key=weber2009, &
1060 authors=s2a("V. Weber", "M. Iannuzzi", "S. Giani", "J. Hutter", "R. Declerck", "M. Waroduier"), &
1061 title="Magnetic Linear Response Properties Calculations with the "// &
1062 "Gaussian and Augmanted-Plane-Wave Method", &
1063 source="J. Chem. Phys.", volume="131", pages="014106", &
1064 year=2009, doi="10.1063/1.3156803")
1065
1066 CALL add_reference(key=golze2013, &
1067 authors=s2a("D. Golze", "M. Iannuzzi", "M. T. Nguyen", "D. Passerone", "J. Hutter"), &
1068 title="Simulation of Adsorption Processes at Metallic Interfaces: "// &
1069 "An Image Charge Augmented QM/MM Approach", &
1070 source="J. Chem. Theory Comput.", volume="9", pages="5086-5097", &
1071 year=2013, doi="10.1021/ct400698y")
1072
1073 CALL add_reference(key=golze2015, &
1074 authors=s2a("D. Golze", "J. Hutter", "M. Iannuzzi"), &
1075 title="Wetting of water on hexagonal boron nitride@Rh(111): "// &
1076 "a QM/MM model based on atomic charges derived for nano-structured substrates", &
1077 source="Phys. Chem. Chem. Phys.", volume="17", pages="14307-14316", &
1078 year=2015, doi="10.1039/C4CP04638B")
1079
1080 CALL add_reference(key=golze2017a, &
1081 authors=s2a("D. Golze", "N. Benedikter", "M. Iannuzzi", "J. Wilhelm", "J. Hutter"), &
1082 title="Fast evaluation of solid harmonic Gaussian integrals for local "// &
1083 "resolution-of-the-identity methods and range-separated hybrid functionals", &
1084 source="J. Chem. Phys.", volume="146", pages="034105", &
1085 year=2017, doi="10.1063/1.4973510")
1086
1087 CALL add_reference(key=golze2017b, &
1088 authors=s2a("D. Golze", "M. Iannuzzi", "J. Hutter"), &
1089 title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// &
1090 "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", &
1091 source="J. Chem. Theory Comput.", volume="13", pages="2202-2214", &
1092 year=2017, doi="10.1021/acs.jctc.7b00148")
1093
1094 CALL add_reference(key=fattebert2002, &
1095 authors=s2a("J. L. Fattebert", "F. Gygi"), &
1096 title="Density functional theory for efficient ab initio "// &
1097 "molecular dynamics simulations in solution", &
1098 source="J. Comput. Chem.", volume="23", pages="662-666", &
1099 year=2002, doi="10.1002/jcc.10069")
1100
1101 CALL add_reference(key=andreussi2012, &
1102 authors=s2a("O. Andreussi", "I. Dabo", "N. Marzari"), &
1103 title="Revised self-consistent continuum solvation in electronic-structure calculations", &
1104 source="J. Chem. Phys.", volume="136", pages="064102", &
1105 year=2012, doi="10.1063/1.3676407")
1106
1107 CALL add_reference(key=tuckerman1992, &
1108 authors=s2a("M. Tuckerman", "B. J. Berne", "G. J. Martyna"), &
1109 title="Reversible multiple time scale molecular dynamics", &
1110 source="J. Chem. Phys.", volume="97", pages="1990-2001", &
1111 year=1992, doi="10.1063/1.463137")
1112
1113 CALL add_reference(key=goedecker2004, &
1114 authors=s2a("S. Goedecker"), &
1115 title="Minima hopping: An efficient search method for the global minimum of "// &
1116 "the potential energy surface of complex molecular systems", &
1117 source="J. Chem. Phys.", volume="120", pages="9911-9917", &
1118 year=2004, doi="10.1063/1.1724816")
1119
1120 CALL add_reference(key=khaliullin2007, &
1121 authors=s2a("R. Z. Khaliullin", "E. A. Cobar", "R. C. Lochan", &
1122 "A. T. Bell", "M. Head-Gordon"), &
1123 title="Unravelling the origin of intermolecular interactions using "// &
1124 "absolutely localized molecular orbitals", &
1125 source="J. Phys. Chem. A", volume="111", pages="8753-8765", &
1126 year=2007, doi="10.1021/jp073685z")
1127
1128 CALL add_reference(key=khaliullin2008, &
1129 authors=s2a("R. Z. Khaliullin", "A. T. Bell", "M. Head-Gordon"), &
1130 title="Analysis of charge transfer effects in molecular complexes "// &
1131 "based on absolutely localized molecular orbitals", &
1132 source="J. Chem. Phys.", volume="128", pages="184112", &
1133 year=2008, doi="10.1063/1.2912041")
1134
1135 CALL add_reference(key=khaliullin2013, &
1136 authors=s2a("R. Z. Khaliullin", "J. VandeVondele", "J. Hutter"), &
1137 title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
1138 source="J. Chem. Theory Comput.", volume="9", pages="4421-4427", &
1139 year=2013, doi="10.1021/ct400595k")
1140
1141 CALL add_reference(key=hutter2014, &
1142 authors=s2a("J. Hutter", "M. Iannuzzi", "F. Schiffmann", "J. VandeVondele"), &
1143 title="CP2K: atomistic simulations of condensed matter systems", &
1144 source="WIREs Comput Mol Sci.", volume="4", pages="15-25", &
1145 year=2014, doi="10.1002/wcms.1159")
1146
1147 CALL add_reference(key=kantorovich2008, &
1148 authors=s2a("L. Kantorovich"), &
1149 title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", &
1150 source="Phys. Rev. B", volume="78", pages="094304", &
1151 year=2008, doi="10.1103/PhysRevB.78.094304")
1152
1153 CALL add_reference(key=kantorovich2008a, &
1154 authors=s2a("L. Kantorovich", "N. Rompotis"), &
1155 title="Generalized Langevin equation for solids. II. Stochastic boundary "// &
1156 "conditions for nonequilibrium molecular dynamics simulations", &
1157 source="Phys. Rev. B", volume="78", pages="094305", &
1158 year=2008, doi="10.1103/PhysRevB.78.094305")
1159
1160 CALL add_reference(key=niklasson2014, &
1161 authors=s2a("E. Rubensson", "A. Niklasson"), &
1162 title="Interior Eigenvalues from Density Matrix Expansions in "// &
1163 "Quantum Mechanical Molecular Dynamics", &
1164 source="SIAM J. Sci. Comput.", volume="36", pages="B147-B170", &
1165 year=2014, doi="10.1137/130911585")
1166
1167 CALL add_reference(key=borstnik2014, &
1168 authors=s2a("U. Borstnik", "J. VandeVondele", "V. Weber", "J. Hutter"), &
1169 title="Sparse matrix multiplication: The distributed block-compressed sparse row library", &
1170 source="Parallel Comput.", volume="40", pages="47-58", &
1171 year=2014, doi="10.1016/j.parco.2014.03.012")
1172
1173 CALL add_reference(key=rayson2009, &
1174 authors=s2a("M. J. Rayson", "P. R. Briddon"), &
1175 title="Highly efficient method for Kohn-Sham density functional "// &
1176 "calculations of 500-10 000 atom systems", &
1177 source="Phys. Rev. B", volume="80", pages="205104", &
1178 year=2009, doi="10.1103/PhysRevB.80.205104")
1179
1180 CALL add_reference(key=merlot2014, &
1181 authors=s2a("P. Merlot", "R. Izsak", "A. Borgo", &
1182 "T. Kjaergaard", "T. Helgaker", "S. Reine"), &
1183 title="Charge-constrained auxiliary-density-matrix methods for the "// &
1184 "Hartree-Fock exchange contribution", &
1185 source="J. Chem. Phys.", volume="141", pages="094104", &
1186 year=2014, doi="10.1063/1.4894267")
1187
1188 CALL add_reference(key=lin2009, &
1189 authors=s2a("L. Lin", "J. F. Lu", "L. X. Ying", "R. Car", "W. N. E"), &
1190 title="Fast algorithm for extracting the diagonal of the inverse matrix with "// &
1191 "application to the electronic structure analysis of metallic systems", &
1192 source="Commun. Math. Sci.", volume="7", pages="755-777", &
1193 year=2009, doi="10.4310/CMS.2009.v7.n3.a12")
1194
1195 CALL add_reference(key=lin2013, &
1196 authors=s2a("L. Lin", "M. Chen", "C. Yang", "L. He"), &
1197 title="Accelerating atomic orbital-based electronic structure calculation "// &
1198 "via pole expansion and selected inversion", &
1199 source="J. Phys. Condens. Matter", volume="25", pages="295501", &
1200 year=2013, doi="10.1088/0953-8984/25/29/295501")
1201
1202 CALL add_reference(key=lin2016ace, &
1203 authors=s2a("L. Lin"), &
1204 title="Adaptively Compressed Exchange Operator", &
1205 source="J. Chem. Theory Comput.", volume="12", pages="2242-2249", &
1206 year=2016, doi="10.1021/acs.jctc.6b00092")
1207
1208 CALL add_reference(key=delben2015, &
1209 authors=s2a("M. Del Ben", "O. Schuett", "T. Wentz", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1210 title="Enabling simulation at the fifth rung of DFT: "// &
1211 "Large scale RPA calculations with excellent time to solution", &
1212 source="Comput. Phys. Commun.", volume="187", pages="120-129", &
1213 year=2015, doi="10.1016/j.cpc.2014.10.021")
1214
1215 CALL add_reference(key=souza2002, &
1216 authors=s2a("I. Souza", "J. Iniguez", "D. Vanderbilt"), &
1217 title="First-principles approach to insulators in finite electric fields", &
1218 source="Phys. Rev. Lett.", volume="89", pages="117602", &
1219 year=2002, doi="10.1103/PhysRevLett.89.117602")
1220
1221 CALL add_reference(key=umari2002, &
1222 authors=s2a("P. Umari", "A. Pasquarello"), &
1223 title="Ab initio molecular dynamics in a finite homogeneous electric field", &
1224 source="Phys. Rev. Lett.", volume="89", pages="157602", &
1225 year=2002, doi="10.1103/PhysRevLett.89.157602")
1226
1227 CALL add_reference(key=stengel2009, &
1228 authors=s2a("M. Stengel", "N. A. Spaldin", "D. Vanderbilt"), &
1229 title="Ab initio molecular dynamics in a finite homogeneous electric field "// &
1230 "Electric displacement as the fundamental variable in electronic-structure calculations", &
1231 source="Nat. Phys.", volume="5", pages="304-308", &
1232 year=2009, doi="10.1038/NPHYS1185")
1233
1234 CALL add_reference(key=luber2014, &
1235 authors=s2a("S. Luber", "M. Iannuzzi", "J. Hutter"), &
1236 title="Raman spectra from ab initio molecular dynamics and its "// &
1237 "application to liquid S-methyloxirane", &
1238 source="J. Chem. Phys.", volume="141", pages="094503", &
1239 year=2014, doi="10.1063/1.4894425")
1240
1241 CALL add_reference(key=berghold2011, &
1242 authors=s2a("G. Berghold", "M. Parrinello", "J. Hutter"), &
1243 title="Polarized atomic orbitals for linear scaling methods", &
1244 source="J. Chem. Phys.", volume="116", pages="1800-1810", &
1245 year=2002, doi="10.1063/1.1431270")
1246
1247 CALL add_reference(key=delben2015b, &
1248 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1249 title="Forces and stress in second order Moller-Plesset perturbation theory "// &
1250 "for condensed phase systems within the resolution-of-identity "// &
1251 "Gaussian and plane waves approach", &
1252 source="J. Chem. Phys.", volume="143", pages="102803", &
1253 year=2015, doi="10.1063/1.4919238")
1254
1255 CALL add_reference(key=campana2009, &
1256 authors=s2a("C. Campana", "B. Mussard", "T. K. Woo"), &
1257 title="Electrostatic Potential Derived Atomic Charges for "// &
1258 "Periodic Systems Using a Modified Error Functional", &
1259 source="J. Chem. Theory Comput.", volume="5", pages="2866", &
1260 year=2009, doi="10.1021/ct9003405")
1261
1262 CALL add_reference(key=schiffmann2015, &
1263 authors=s2a("F. Schiffmann", "J. VandeVondele"), &
1264 title="Efficient preconditioning of the electronic structure problem in "// &
1265 "large scale ab initio molecular dynamics simulations", &
1266 source="J. Chem. Phys.", volume="142", pages="244117", &
1267 year=2015, doi="10.1063/1.4922988")
1268
1269 CALL add_reference(key=bruck2014, &
1270 authors=s2a("S. Bruck", "M. Calderara", "M. H. Bani-Hashemian", "J. VandeVondele", "M. Luisier"), &
1271 title="Towards ab-initio simulations of nanowire field-effect transistors", &
1272 source="2014 International Workshop on Computational Electronics (IWCE)", &
1273 year=2014, doi="10.1109/IWCE.2014.6865831")
1274
1275 CALL add_reference(key=rappe1992, &
1276 authors=s2a("A. K. Rappe", "C. J. Casewit", "K. S. Colwell", "W. A. Goddard", "W. M. Skiff"), &
1277 title="UFF, a full periodic table force field for molecular mechanics "// &
1278 "and molecular dynamics simulations", &
1279 source="J. Am. Chem. Soc.", volume="114", pages="10024-10035", &
1280 year=1992, doi="10.1021/ja00051a040")
1281
1282 CALL add_reference(key=monkhorst1976, &
1283 authors=s2a("H. J. Monkhorst", "J. D. Pack"), &
1284 title="Special points for Brillouin-zone integrations", &
1285 source="Phys. Rev. B", volume="13", pages="5188-5192", &
1286 year=1976, doi="10.1103/PhysRevB.13.5188")
1287
1288 CALL add_reference(key=macdonald1978, &
1289 authors=s2a("A. H. MacDonald"), &
1290 title="Comment on special points for Brillouin-zone integrations", &
1291 source="Phys. Rev. B", volume="18", pages="5897-5899", &
1292 year=1978, doi="10.1103/PhysRevB.18.5897")
1293
1294 CALL add_reference(key=worlton1972, &
1295 authors=s2a("T. G. Worlton", "J. L. Warren"), &
1296 title="Group-theoretical analysis of lattice vibrations", &
1297 source="Comput. Phys. Commun.", volume="3", pages="88-117", &
1298 year=1972, doi="10.1016/0010-4655(72)90058-6")
1299
1300 CALL add_reference(key=gilbert2008, &
1301 authors=s2a("A. T. B. Gilbert", "N. A. Besley", "P. M. W. Gill"), &
1302 title="Self-consistent field calculations of excited states using the "// &
1303 "maximum overlap method (MOM)", &
1304 source="J. Phys. Chem. A", volume="112", pages="13164-13171", &
1305 year=2008, doi="10.1021/jp801738f")
1306
1307 CALL add_reference(key=barca2018, &
1308 authors=s2a("G. M. J. Barca", "A. T. B. Gilbert", "P. M. W. Gill"), &
1309 title="Simple models for difficult electronic excitations", &
1310 source="J. Chem. Theory Comput.", volume="14", pages="1501-1509", &
1311 year=2018, doi="10.1021/acs.jctc.7b00994")
1312
1313 CALL add_reference(key=schonherr2014, &
1314 authors=s2a("M. Schonherr", "B. Slater", "J. Hutter", "J. VandeVondele"), &
1315 title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// &
1316 "and an Assessment of Density Functional Theory", &
1317 source="J. Phys. Chem. B", volume="118", pages="590-596", &
1318 year=2014, doi="10.1021/jp4103355")
1319
1320 CALL add_reference(key=ceriotti2014, &
1321 authors=s2a("M. Ceriotti", "J. More", "D. E. Manolopoulos"), &
1322 title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", &
1323 source="Comput. Phys. Commun.", volume="185", pages="1019-1026", &
1324 year=2014, doi="10.1016/j.cpc.2013.10.027")
1325
1326 CALL add_reference(key=banihashemian2016, &
1327 authors=s2a("M. H. Bani-Hashemian", "S. Bruck", "M. Luisier", "J. VandeVondele"), &
1328 title="A generalized Poisson solver for first-principles device simulations", &
1329 source="J. Chem. Phys.", volume="144", pages="044113", &
1330 year=2016, doi="10.1063/1.4940796")
1331
1332 CALL add_reference(key=kapil2016, &
1333 authors=s2a("V. Kapil", "J. VandeVondele", "M. Ceriotti"), &
1334 title="Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps "// &
1335 "in real and imaginary time: Using density functional theory to accelerate wavefunction methods", &
1336 source="J. Chem. Phys.", volume="144", pages="054111", &
1337 year=2016, doi="10.1063/1.4941091")
1338
1339 CALL add_reference(key=heinzmann1976, &
1340 authors=s2a("R. Heinzmann", "R. Ahlrichs"), &
1341 title="Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
1342 source="Theoret. Chim. Acta", volume="42", pages="33-45", &
1343 year=1976, doi="10.1007/BF00548289")
1344
1345 CALL add_reference(key=ehrhardt1985, &
1346 authors=s2a("C. Ehrhardt", "R. Ahlrichs"), &
1347 title="Population analysis based on occupation numbers II. Relationship between shared "// &
1348 "electron numbers and bond energies and characterization of hypervalent contributions", &
1349 source="Theoret. Chim. Acta", volume="68", pages="231-245", &
1350 year=1985, doi="10.1007/BF00526774")
1351
1352 CALL add_reference(key=rybkin2016, &
1353 authors=s2a("V. V. Rybkin", "J. VandeVondele"), &
1354 title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// &
1355 "From Molecular Radicals to F-Centers in Solids", &
1356 source="J. Chem. Theory Comput.", volume="12", pages="2214-2223", &
1357 year=2016, doi="10.1021/acs.jctc.6b00015")
1358
1359 CALL add_reference(key=west2006, &
1360 authors=s2a("D. West", "S. K. Estreicher"), &
1361 title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// &
1362 " Hydrogen-Related Modes in Si", &
1363 source="Phys. Rev. Lett.", volume="96", pages="115504", &
1364 year=2006, doi="10.1103/PhysRevLett.96.115504")
1365
1366 CALL add_reference(key=bates2013, &
1367 authors=s2a("J. E. Bates"), &
1368 title="Communication: Random phase approximation renormalized many-body perturbation theory", &
1369 source="J. Chem. Phys.", volume="139", pages="171103", &
1370 year=2013, doi="10.1063/1.4827254")
1371
1372 CALL add_reference(key=andermatt2016, &
1373 authors=s2a("S. Andermatt", "J. Cha", "F. Schiffmann", "J. VandeVondele"), &
1374 title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// &
1375 "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", &
1376 source="J. Chem. Theory Comput.", volume="12", pages="3214-3227", &
1377 year=2016, doi="10.1021/acs.jctc.6b00398")
1378
1379 CALL add_reference(key=zhu2016, &
1380 authors=s2a("L. Zhu", "M. Amsler", "T. Fuhrer", "B. Schaefer", "S. Faraji", "S. Rostami", &
1381 "S. A. Ghasemi", "A. Sadeghi", "M. Grauzinyte", "C. Wolverton", "S. Goedecker"), &
1382 title="A fingerprint based metric for measuring similarities of crystalline structures", &
1383 source="J. Chem. Phys.", volume="144", pages="034203", &
1384 year=2016, doi="10.1063/1.4940026")
1385
1386 CALL add_reference(key=schuett2016, &
1387 authors=s2a("O. Schuett", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1388 title="GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
1389 source="Electronic Structure Calculations on Graphics Processing Units", pages="173-190", &
1390 year=2016, doi="10.1002/9781118670712.ch8")
1391
1392 CALL add_reference(key=schran2020a, &
1393 authors=s2a("C. Schran", "J. Behler", "D. Marx"), &
1394 title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// &
1395 "Protonated Water Clusters as Testing Ground", &
1396 source="J. Chem. Theory Comput.", volume="16", pages="88-99", &
1397 year=2020, doi="10.1021/acs.jctc.9b00805")
1398
1399 CALL add_reference(key=schran2020b, &
1400 authors=s2a("C. Schran", "K. Brezina", "O. Marsalek"), &
1401 title="Committee neural network potentials control generalization errors and enable active learning", &
1402 source="J. Chem. Phys.", volume="153", pages="104105", &
1403 year=2020, doi="10.1063/5.0016004")
1404
1405 CALL add_reference(key=behler2007, &
1406 authors=s2a("J. Behler", "M. Parrinello"), &
1407 title="Generalized neural-network representation of high-dimensional potential-energy surfaces", &
1408 source="Phys. Rev. Lett.", volume="98", pages="146401", &
1409 year=2007, doi="10.1103/PhysRevLett.98.146401")
1410
1411 CALL add_reference(key=behler2011, &
1412 authors=s2a("J. Behler"), &
1413 title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", &
1414 source="J. Chem. Phys.", volume="134", pages="074106", &
1415 year=2011, doi="10.1063/1.3553717")
1416
1417 CALL add_reference(key=lu2004, &
1418 authors=s2a("W. C. Lu", "C. Z. Wang", "M. W. Schmidt", "L. Bytautas", "K. M. Ho", "K. Ruedenberg"), &
1419 title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// &
1420 "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
1421 source="J. Chem. Phys.", volume="120", pages="2629-2637", &
1422 year=2004, doi="10.1063/1.1638731")
1423
1424 CALL add_reference(key=migliore2009, &
1425 authors=s2a("A. Migliore"), &
1426 title="Full-electron calculation of effective electronic couplings and excitation energies of charge "// &
1427 "transfer states: Application to hole transfer in DNA stacks ", &
1428 source="J. Chem. Phys.", volume="131", pages="114113", &
1429 year=2009, doi="10.1063/1.3232007")
1430
1431 CALL add_reference(key=mavros2015, &
1432 authors=s2a("M. G. Mavros", "T. Van Voorhis"), &
1433 title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
1434 source="J. Chem. Phys.", volume="143", pages="231102", &
1435 year=2015, doi="10.1063/1.4938103")
1436
1437 CALL add_reference(key=becke1988b, &
1438 authors=s2a("A. D. Becke"), &
1439 title="A multicenter numerical integration scheme for polyatomic molecules", &
1440 source="J. Chem. Phys.", volume="88", pages="2547-2553", &
1441 year=1988, doi="10.1063/1.454033")
1442
1443 CALL add_reference(key=holmberg2017, &
1444 authors=s2a("N. Holmberg", "K. Laasonen"), &
1445 title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// &
1446 "Condensed Phase Electron Transfer Reactions", &
1447 source="J. Chem. Theory Comput.", volume="13", pages="587-601", &
1448 year=2017, doi="10.1021/acs.jctc.6b01085")
1449
1450 CALL add_reference(key=marek2014, &
1451 authors=s2a("A. Marek", "V. Blum", "R. Johanni", "V. Havu", "B. Lang", &
1452 "T. Auckenthaler", "A. Heinecke", "H. Bungartz", "H. Lederer"), &
1453 title="The ELPA library: scalable parallel eigenvalue solutions for "// &
1454 "electronic structure theory and computational science", &
1455 source="J. Phys. Condens. Matter", volume="26", pages="213201", &
1456 year=2014, doi="10.1088/0953-8984/26/21/213201")
1457
1458 CALL add_reference(key=vanvoorhis2015, &
1459 authors=s2a("T. VanVoorhis", "M. Welborn", "J. Chen", "L. Wang"), &
1460 title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", &
1461 source="J. Comput. Chem.", volume="36", pages="934-939", &
1462 year=2015, doi="10.1002/jcc.23887")
1463
1464 CALL add_reference(key=stoychev2016, &
1465 authors=s2a("G. L. Stoychev", "A. A. Auer", "F. Neese"), &
1466 title="Automatic Generation of Auxiliary Basis Sets", &
1467 source="J. Chem. Theory Comput.", volume="13", pages="554-562", &
1468 year=2017, doi="10.1021/acs.jctc.6b01041")
1469
1470 CALL add_reference(key=kondov2007, &
1471 authors=s2a("I. Kondov", "M. Cizek", "C. Benesch", "H. Wang", "M. Thoss"), &
1472 title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// &
1473 "First-principles description and application to coumarin 343-TiO2", &
1474 source="J. Phys. Chem. C", volume="111", pages="11970-11981", &
1475 year=2007, doi="10.1021/jp072217m")
1476
1477 CALL add_reference(key=futera2017, &
1478 authors=s2a("Z. Futera", "J. Blumberger"), &
1479 title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// &
1480 "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", &
1481 source="J. Phys. Chem. C", volume="121", pages="19677-19689", &
1482 year=2017, doi="10.1021/acs.jpcc.7b06566")
1483
1484 CALL add_reference(key=bailey2006, &
1485 authors=s2a("A. R. Rocha", "V. M. Garcia-Suarez", "S. Bailey", "C. Lambert", "J. Ferrer", "S. Sanvito"), &
1486 title="Spin and molecular electronics in atomically generated orbital landscapes", &
1487 source="Phys. Rev. B", volume="73", pages="085414", &
1488 year=2006, doi="10.1103/PhysRevB.73.085414")
1489
1490 CALL add_reference(key=papior2017, &
1491 authors=s2a("N. Papior", "N. Lorente", "T. Frederiksen", "A. Garcia", "M. Brandbyge"), &
1492 title="Improvements on non-equilibrium and transport Green function techniques", &
1493 source="Comput. Phys. Commun.", volume="212", pages="8-24", &
1494 year=2017, doi="10.1016/j.cpc.2016.09.022")
1495
1496 CALL add_reference(key=brieuc2016, &
1497 authors=s2a("F. Brieuc", "H. Dammak", "M. Hayoun"), &
1498 title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
1499 source="J. Chem. Theory Comput.", volume="12", pages="1351-1359", &
1500 year=2016, doi="10.1021/acs.jctc.5b01146")
1501
1502 CALL add_reference(key=huang2011, &
1503 authors=s2a("C. Huang", "M. Pavone", "E. A. Carter"), &
1504 title="Quantum mechanical embedding theory based on a unique embedding potential", &
1505 source="J. Chem. Phys.", volume="134", pages="154110", &
1506 year=2011, doi="10.1063/1.3577516")
1507
1508 CALL add_reference(key=heaton_burgess2007, &
1509 authors=s2a("T. Heaton-Burgess", "F. A. Bulat", "W. T. Yang"), &
1510 title="Optimized effective potentials in finite basis sets", &
1511 source="Phys. Rev. Lett.", volume="98", pages="256401", &
1512 year=2007, doi="10.1103/PhysRevLett.98.256401")
1513
1514 CALL add_reference(key=scheiber2018, &
1515 authors=s2a("H. Scheiber", "Y. Shi", "R. Z. Khaliullin"), &
1516 title="Compact orbitals enable low-cost linear-scaling ab initio "// &
1517 "molecular dynamics for weakly-interacting systems", &
1518 source="J. Chem. Phys.", volume="148", pages="231103", &
1519 year=2018, doi="10.1063/1.5029939")
1520
1521 CALL add_reference(key=schuett2018, &
1522 authors=s2a("O. Schuett", "J. VandeVondele"), &
1523 title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// &
1524 "Density Functional Theory Simulation", &
1525 source="J. Chem. Theory Comput.", volume="14", pages="4168-4175", &
1526 year=2018, doi="10.1021/acs.jctc.8b00378")
1527
1528 CALL add_reference(key=holmberg2018, &
1529 authors=s2a("N. Holmberg", "K. Laasonen"), &
1530 title="Diabatic model for electrochemical hydrogen evolution based on "// &
1531 "constrained DFT configuration interaction", &
1532 source="J. Chem. Phys.", volume="149", pages="104702", &
1533 year=2018, doi="10.1063/1.5038959")
1534
1535 CALL add_reference(key=togo2018, &
1536 authors=s2a("A. Togo", "I. Tanaka"), &
1537 title="Spglib : a software library for crystal symmetry search", &
1538 source="arXiv", pages="1808.01590", &
1539 year=2018)
1540
1541 CALL add_reference(key=staub2019, &
1542 authors=s2a("R. Staub", "M. Iannuzzi", "R. Z. Khaliullin", "S. N. Steinmann"), &
1543 title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// &
1544 "by Block Localized Wave Functions", &
1545 source="J. Chem. Theory Comput.", volume="15", pages="265-275", &
1546 year=2019, doi="10.1021/acs.jctc.8b00957")
1547
1548 CALL add_reference(key=clabaut2020, &
1549 authors=s2a("P. Clabaut", "P. Fleurat-Lessard", "C. Michel", "S. N. Steinmann"), &
1550 title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
1551 source="J. Chem. Theory Comput.", volume="16", pages="4565-4578", &
1552 year=2020, doi="10.1021/acs.jctc.0c00091")
1553
1554 CALL add_reference(key=clabaut2021, &
1555 authors=s2a("P. Clabaut"), &
1556 title="Solvation and adsorptions at the solid/water interface: Developments and applications", &
1557 source=é"Ph.D. thesis at Universit de Lyon", &
1558 year=2021)
1559
1560 CALL add_reference(key=richters2018, &
1561 authors=s2a("D. Richters", "M. Lass", "A. Walther", "C. Plessl", ü"T. D. Khne"), &
1562 title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// &
1563 "Symmetric Positive Definite Matrices", &
1564 source="Commun. Comput. Phys.", volume="25", pages="564-585", &
1565 year=2018, doi="10.4208/cicp.OA-2018-0053")
1566
1567 CALL add_reference(key=kruse2012, &
1568 authors=s2a("H. Kruse", "S. Grimme"), &
1569 title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// &
1570 "in Hartree-Fock and density functional theory calculations for large systems", &
1571 source="J. Chem. Phys.", volume="136", pages="154101", &
1572 year=2012, doi="10.1063/1.3700154")
1573
1574 CALL add_reference(key=ren2011, &
1575 authors=s2a("X. Ren", "A. Tkatchenko", "P. Rinke", "M. Scheffler"), &
1576 title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// &
1577 "The Importance of Single Excitations", &
1578 source="Phys. Rev. Lett.", volume="106", pages="153003", &
1579 year=2011, doi="10.1103/PhysRevLett.106.153003")
1580
1581 CALL add_reference(key=ren2013, &
1582 authors=s2a("X. Ren", "P. Rinke", "G. Scuseria", "M. Scheffler"), &
1583 title="Renormalized second-order perturbation theory for the electron correlation energy: "// &
1584 "Concept, implementation, and benchmarks", &
1585 source="Phys. Rev. B", volume="88", pages="035120", &
1586 year=2013, doi="10.1103/PhysRevB.88.035120")
1587
1588 CALL add_reference(key=martin2003, &
1589 authors=s2a("R. L. Martin"), &
1590 title="Natural transition orbitals", &
1591 source="J. Chem. Phys.", volume="118", pages="4775-4777", &
1592 year=2003, doi="10.1063/1.1558471")
1593
1594 CALL add_reference(key=cohen2000, &
1595 authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), &
1596 title="Total energy density as an interpretative tool", &
1597 source="J. Chem. Phys.", volume="113", pages="2990", &
1598 year=2000, doi="10.1063/1.1286805")
1599
1600 CALL add_reference(key=rogers2002, &
1601 authors=s2a("C. L. Rogers", "A. M. Rappe"), &
1602 title="Geometric formulation of quantum stress fields", &
1603 source="Phys. Rev. B", volume="65", pages="224117", &
1604 year=2002, doi="10.1103/PhysRevB.65.224117")
1605
1606 CALL add_reference(key=filippetti2000, &
1607 authors=s2a("A. Filippetti", "V. Fiorentini"), &
1608 title="Theory and applications of the stress density", &
1609 source="Phys. Rev. B", volume="61", pages="8433", &
1610 year=2000, doi="10.1103/PhysRevB.61.8433")
1611
1612 CALL add_reference(key=limpanuparb2011, &
1613 authors=s2a("T. Limpanuparb", "P. M. W. Gill"), &
1614 title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
1615 source="J. Chem. Theory Comput.", volume="7", pages="2353-2357", &
1616 year=2011, doi="10.1021/ct200305n")
1617
1618 CALL add_reference(key=yin2017, &
1619 authors=s2a("W. Yin", "M. Krack", "X. Li", "L. Chen", "L. Liu"), &
1620 title="Periodic continuum solvation model integrated with "// &
1621 "first-principles calculations for solid surfaces", &
1622 source="Prog. Nat. Sci.", volume="27", pages="283-288", &
1623 year=2017, doi="10.1016/j.pnsc.2017.03.003")
1624
1625 CALL add_reference(key=goerigk2017, &
1626 authors=s2a("L. Goerigk", "A. Hansen", "C. Bauer", &
1627 "S. Ehrlich", "A. Najibi", "S. Grimme"), &
1628 title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// &
1629 "general main group thermochemistry, kinetics and noncovalent interactions", &
1630 source="Phys. Chem. Chem. Phys.", volume="19", pages="32184-32215", &
1631 year=2017, doi="10.1039/C7CP04913G")
1632
1633 CALL add_reference(key=wilhelm2016a, &
1634 authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), &
1635 title="GW in the Gaussian and plane waves scheme with application to linear acenes", &
1636 source="J. Chem. Theory Comput.", volume="12", pages="3623-3635", &
1637 year=2016, doi="10.1021/acs.jctc.6b00380")
1638
1639 CALL add_reference(key=wilhelm2016b, &
1640 authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), &
1641 title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
1642 source="J. Chem. Theory Comput.", volume="12", pages="5851-5859", &
1643 year=2016, doi="10.1021/acs.jctc.6b00840")
1644
1645 CALL add_reference(key=wilhelm2017, &
1646 authors=s2a("J. Wilhelm", "J. Hutter"), &
1647 title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
1648 source="Phys. Rev. B", volume="95", pages="235123", &
1649 year=2017, doi="10.1103/PhysRevB.95.235123")
1650
1651 CALL add_reference(key=wilhelm2018, &
1652 authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), &
1653 title="Toward GW calculations on thousands of atoms", &
1654 source="J. Phys. Chem. Lett.", volume="9", pages="306-312", &
1655 year=2018, doi="10.1021/acs.jpclett.7b02740")
1656
1657 CALL add_reference(key=wilhelm2021, &
1658 authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), &
1659 title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
1660 source="J. Chem. Theory Comput.", volume="9", pages="1662-1677", &
1661 year=2021, doi="10.1021/acs.jctc.0c01282")
1662
1663 CALL add_reference(key=lass2018, &
1664 authors=s2a("M. Lass", "S. Mohr", "H. Wiebeler", ü"T. D. Khne", "C. Plessl"), &
1665 title="A Massively Parallel Algorithm for the Approximate Calculation of "// &
1666 "Inverse P-Th Roots of Large Sparse Matrices", &
1667 source="Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference", &
1668 year=2018, doi="10.1145/3218176.3218231")
1669
1670 CALL add_reference(key=cp2kqs2020, &
1671 authors=s2a(ü"T. D. Khne", "M. Iannuzzi", "M. Del Ben", "V. V. Rybkin", &
1672 "P. Seewald", "F. Stein", "T. Laino", "R. Z. Khaliullin", &
1673 ü"O. Schtt", "F. Schiffmann", "D. Golze", "J. Wilhelm", &
1674 "S. Chulkov", "M. H. Bani-Hashemian", "V. Weber", &
1675 "U. Borstnik", "M. Taillefumier", "A. S. Jakobovits", &
1676 "A. Lazzaro", "H. Pabst", ü"T. Mller", "R. Schade", "M. Guidon", &
1677 "S. Andermatt", "N. Holmberg", "G. K. Schenter", "A. Hehn", &
1678 "A. Bussy", "F. Belleflamme", "G. Tabacchi", öß"A. Gl", &
1679 "M. Lass", "I. Bethune", "C. J. Mundy", "C. Plessl", &
1680 "M. Watkins", "J. VandeVondele", "M. Krack", "J. Hutter"), &
1681 title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// &
1682 "Efficient and accurate electronic structure calculations", &
1683 source="J. Chem. Phys.", volume="152", pages="194103", &
1684 year=2020, doi="10.1063/5.0007045", citation_key=ü"Khne2020")
1685
1686 CALL add_reference(key=kuhneheskeprodan2020, &
1687 authors=s2a(ü"T. D. Khne", "J. Heske", "E. Prodan"), &
1688 title="Disordered crystals from first principles. II: Transport coefficients", &
1689 source="Ann. Phys.", volume="421", pages="168290", &
1690 year=2020, doi="10.1016/j.aop.2020.168290", citation_key=ü"Khne2020a")
1691
1692 CALL add_reference(key=iannuzzi2026, &
1693 authors=s2a("M. Iannuzzi", "J. Wilhelm", "F. Stein", "A. Bussy", &
1694 "H. Elgabarty", "D. Golze", "A. Hehn", "M. Graml", &
1695 "S. Marek", ö"B. Sertcan Gkmen", "C. Schran", "H. Forbert", &
1696 "R. Z. Khaliullin", "A. Kozhevnikov", "M. Taillefumier", &
1697 "R. Meli", "V. V. Rybkin", "M. Brehm", "R. Schade", ü"O. Schtt", &
1698 "J. V. Pototschnig", "H. Mirhosseini", ü"A. Knpfer", "D. Marx", &
1699 "M. Krack", "J. Hutter", ü"T. D. Khne"), &
1700 title="The CP2K Program Package Made Simple", &
1701 source="J. Phys. Chem. B", volume="130", pages="1237-1310", &
1702 year=2026, doi="10.1021/acs.jpcb.5c05851")
1703
1704 CALL add_reference(key=rycroft2009, &
1705 authors=s2a("C. H. Rycroft"), &
1706 title="VORO++: A three-dimensional Voronoi cell library in C++", &
1707 source="Chaos", volume="19", pages="041111", &
1708 year=2009, doi="10.1063/1.3215722")
1709
1710 CALL add_reference(key=thomas2015, &
1711 authors=s2a("M. Thomas", "M. Brehm", "B. Kirchner"), &
1712 title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", &
1713 source="Phys. Chem. Chem. Phys.", volume="17", pages="3207-3213", &
1714 year=2015, doi="10.1039/C4CP05272B")
1715
1716 CALL add_reference(key=brehm2018, &
1717 authors=s2a("M. Brehm", "M. Thomas"), &
1718 title="An Efficient Lossless Compression Algorithm for Trajectories of "// &
1719 "Atom Positions and Volumetric Data", &
1720 source="J. Chem. Inf. Model.", volume="58", pages="2092-2107", &
1721 year=2018, doi="10.1021/acs.jcim.8b00501")
1722
1723 CALL add_reference(key=brehm2020, &
1724 authors=s2a("M. Brehm", "M. Thomas", "S. Gehrke", "B. Kirchner"), &
1725 title="TRAVIS - A free analyzer for trajectories from molecular simulation", &
1726 source="J. Chem. Phys.", volume="152", pages="164105", &
1727 year=2020, doi="10.1063/5.0005078")
1728
1729 CALL add_reference(key=shigeta2001, &
1730 authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), &
1731 title=–"Electron propagator calculations with KohnSham reference states", &
1732 source="Int. J. Quantum Chem.", volume="85", pages="411-420", &
1733 year=2001, doi="10.1002/qua.1543")
1734
1735 CALL add_reference(key=bussy2021a, &
1736 authors=s2a("A. Bussy", "J. Hutter"), &
1737 title="Efficient and low-scaling linear-response time-dependent density "// &
1738 "functional theory implementation for core-level spectroscopy of large and periodic systems", &
1739 source="Phys. Chem. Chem. Phys.", volume="23", pages="4736-4746", &
1740 year=2021, doi="10.1039/D0CP06164F")
1741
1742 CALL add_reference(key=bussy2021b, &
1743 authors=s2a("A. Bussy", "J. Hutter"), &
1744 title="First-principles correction scheme for linear-response time-dependent density "// &
1745 "functional theory calculations of core electronic states", &
1746 source="J. Chem. Phys.", volume="155", pages="034108", &
1747 year=2021, doi="10.1063/5.0058124")
1748
1749 CALL add_reference(key=bussy2023, &
1750 authors=s2a("A. Bussy", "O. Schuett", "J. Hutter"), &
1751 title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// &
1752 "low-scaling correlated wave function methods in the CP2K software package: "// &
1753 "A massively parallel and GPU accelerated implementation.", &
1754 source="J. Chem. Phys.", volume="158", pages="164109", &
1755 year=2023, doi="10.1063/5.0144493")
1756
1757 CALL add_reference(key=bussy2024, &
1758 authors=s2a("A. Bussy", "J. Hutter"), &
1759 title=–"Efficient periodic resolution-of-the-identity HartreeFock exchange "// &
1760 "method with k-point sampling and Gaussian basis sets", &
1761 source="J. Chem. Phys.", volume="160", pages="064116", &
1762 year=2024, doi="10.1063/5.0189659")
1763
1764 CALL add_reference(key=heinecke2016, &
1765 authors=s2a("A. Heinecke", "G. Henry", "M. Hutchinson", "H. Pabst"), &
1766 title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &
1767 source="Proceedings of Intl. Supercomputing Conference", pages="981-991", &
1768 year=2016, doi="10.1109/SC.2016.83")
1769
1770 CALL add_reference(key=brehm2021, &
1771 authors=s2a("M. Brehm", "M. Thomas"), &
1772 title="Optimized Atomic Partial Charges and Radii Defined by "// &
1773 "Radical Voronoi Tessellation of Bulk Phase Simulations", &
1774 source="Molecules", volume="26", pages="1875", &
1775 year=2021, doi="10.3390/molecules26071875")
1776
1777 CALL add_reference(key=ditler2021, &
1778 authors=s2a("E. Ditler", "C. Kumar", "S. Luber"), &
1779 title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
1780 "and materials using the Gaussian and plane waves approach", &
1781 source="J. Chem. Phys.", volume="154", pages="104121", &
1782 year=2021, doi="10.1063/5.0041056")
1783
1784 CALL add_reference(key=ditler2022, &
1785 authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
1786 title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
1787 "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
1788 source="J. Chem. Theory Comput.", volume="18", pages="2448-2461", &
1789 year=2022, doi="10.1021/acs.jctc.2c00006")
1790
1791 CALL add_reference(key=mattiat2019, &
1792 authors=s2a("J. Mattiat", "S. Luber"), &
1793 title="Vibrational (resonance) Raman optical activity with "// &
1794 "real time time dependent density functional theory", &
1795 source="J. Chem. Phys.", volume="151", pages="234110", &
1796 year=2019, doi="10.1063/1.5132294")
1797
1798 CALL add_reference(key=mattiat2022, &
1799 authors=s2a("J. Mattiat", "S. Luber"), &
1800 title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
1801 "Absorption and Electric Circular Dichroism Spectra with "// &
1802 "Real-Time Time-Dependent Density Functional Theory", &
1803 source="J. Chem. Theory Comput.", volume="18", pages="5513-5526", &
1804 year=2022, doi="10.1021/acs.jctc.2c00644")
1805
1806 CALL add_reference(key=belleflamme2023, &
1807 authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), &
1808 title="A variational formulation of the Harris functional as a correction to "// &
1809 –"approximate KohnSham density functional theory", &
1810 source="J. Chem. Phys.", volume="158", pages="054111", &
1811 year=2023, doi="10.1063/5.0122671")
1812
1813 CALL add_reference(key=knizia2013, &
1814 authors=s2a("G. Knizia"), &
1815 title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", &
1816 source="J. Chem. Theory Comput.", volume="9", pages="4834-4843", &
1817 year=2013, doi="10.1021/ct400687b")
1818
1819 CALL add_reference(key=musaelian2023, &
1820 authors=s2a("A. Musaelian", "S. Batzner", "A. Johansson", &
1821 "L. Sun", "C. J. Owen", "M. Kornbluth", "B. Kozinsky"), &
1822 title="Learning local equivariant representations for large-scale atomistic dynamics", &
1823 source="Nat. Commun.", volume="14", pages="579", &
1824 year=2023, doi="10.1038/s41467-023-36329-y")
1825
1826 CALL add_reference(key=eriksen2020, &
1827 authors=s2a("J. J. Eriksen"), &
1828 title="Mean-Field density matrix decompositions", &
1829 source="J. Chem. Phys.", volume="153", pages="214109", &
1830 year=2020, doi="10.1063/5.0030764")
1831
1832 CALL add_reference(key=graml2024, &
1833 authors=s2a("M. Graml", "K. Zollner", &
1834 óé"D. Hernangmez-Prez", "P. E. Faria Junior", "J. Wilhelm"), &
1835 title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
1836 source="J. Chem. Theory Comput.", volume="20", pages="2202-2208", &
1837 year=2024, doi="10.1021/acs.jctc.3c01230")
1838
1839 CALL add_reference(key=wang2018, &
1840 authors=s2a("H. Wang", "L. Zhang", "J. Han", "W. E"), &
1841 title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
1842 "Representation and Molecular Dynamics", &
1843 source="Comput. Phys. Commun.", volume="228", pages=" 178-184", &
1844 year=2018, doi="10.1016/j.cpc.2018.03.016")
1845
1846 CALL add_reference(key=zeng2023, &
1847 authors=s2a("J. Zeng", "D. Zhang", "D. Lu", "P. Mo", "Z. Li", &
1848 "Y. Chen", "M. Rynik", "L. Huang", "Z. Li", "S. Shi", &
1849 "Y. Wang", "H. Ye", "P. Tuo", "J. Yang", "Y. Ding", &
1850 "Y. Li", "D. Tisi", "Q. Zeng", "H. Bao", "Y. Xia", &
1851 "J. Huang", "K. Muraoka", "Y. Wang", "J. Chang", "F. Yuan", &
1852 "S. L. Bore", "C. Cai", "Y. Lin", "B. Wang", "J. Xu", &
1853 "J. Zhu", "C. Luo", "Y. Zhang", "R. E. A. Goodall", &
1854 "W. Liang", "A. K. Singh", "S. Yao", "J. Zhang", &
1855 "R. Wentzcovitch", "J. Han", "J. Liu", "W. Jia", "D. M. York", &
1856 "W. E", "R. Car", "L. Zhang", "H. Wang"), &
1857 title="DeePMD-kit v2: A software package for deep potential models", &
1858 source="J. Chem. Phys.", volume="159", pages="054801", &
1859 year=2023, doi="10.1063/5.0155600")
1860
1861 CALL add_reference(key=solca2024, &
1862 authors=s2a(à"R. Solc", "M. Simberg", "R. Meli", &
1863 "A. Invernizzi", "A. Reverdell", "J. Biddiscombe"), &
1864 title="DLA-Future: A Task-Based Linear Algebra Library "// &
1865  "Which Provides aGPU-Enabled Distributed Eigensolver", &
1866 source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1867 year=2024, doi="10.1007/978-3-031-61763-8_13")
1868
1869 CALL add_reference(key=caldeweyher2017, &
1870 authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), &
1871 title="Extension of the D3 dispersion coefficient model", &
1872 source="J. Chem. Phys.", volume="147", pages="034112", &
1873 year=2017, doi="10.1063/1.4993215")
1874
1875 CALL add_reference(key=caldeweyher2019, &
1876 authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", &
1877 "S. Spicher", "C. Bannwarth", "S. Grimme"), &
1878 title="A generally applicable atomic-charge dependent London dispersion correction", &
1879 source="J. Chem. Phys.", volume="150", pages="154122", &
1880 year=2019, doi="10.1063/1.5090222")
1881
1882 CALL add_reference(key=caldeweyher2020, &
1883 authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
1884 title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1885 source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
1886 year=2020, doi="10.1039/d0cp00502a")
1887
1888 CALL add_reference(key=wittmann2024, &
1889 authors=s2a("L. Wittmann", "I. Gordiy", "M. Friede", &
1890 "B. Helmich-Paris", "S. Grimme", "A. Hansen", "M. Bursch"), &
1891 title="Extension of the D3 and D4 London dispersion corrections to the full actinides series", &
1892 source="Phys. Chem. Chem. Phys.", volume="26", pages="21379-21394", &
1893 year=2024, doi="10.1039/d4cp01514b")
1894
1895 CALL add_reference(key=freeman1977, &
1896 authors=s2a("D. L. Freeman"), &
1897 title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1898 source="Phys. Rev. B", volume="15", pages="5512", &
1899 year=1977, doi="10.1103/PhysRevB.15.5512")
1900
1901 CALL add_reference(key=gruneis2009, &
1902 authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", &
1903 "L. Schimka", "G. Kresse"), &
1904 title="Making the random phase approximation to electronic correlation accurate", &
1905 source="J. Chem. Phys.", volume="131", pages="154115", &
1906 year=2009, doi="10.1063/1.3250347")
1907
1908 CALL add_reference(key=stein2022, &
1909 authors=s2a("F. Stein", "J. Hutter"), &
1910 title="Double-hybrid density functionals for the condensed phase: "// &
1911 "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1912 source="J. Chem. Phys.", volume="156", pages="024120", &
1913 year=2022, doi="10.1063/5.0082327")
1914
1915 CALL add_reference(key=stein2024, &
1916 authors=s2a("F. Stein", "J. Hutter"), &
1917 title="Massively parallel implementation of gradients within the random phase approximation: "// &
1918 "Application to the polymorphs of benzene", &
1919 source="J. Chem. Phys.", volume="160", pages="024120", &
1920 year=2024, doi="10.1063/5.0180704")
1921
1922 CALL add_reference(key=blase2018, &
1923 authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
1924 title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1925 source="Chem. Soc. Rev.", volume="47", pages="1022-1043", &
1926 year=2018, doi="10.1039/c7cs00049a")
1927
1928 CALL add_reference(key=blase2020, &
1929 authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), &
1930 title=–"The BetheSalpeter Equation Formalism: From Physics to Chemistry", &
1931 source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", &
1932 year=2020, doi="10.1021/acs.jpclett.0c01875")
1933
1934 CALL add_reference(key=bruneval2015, &
1935 authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), &
1936 title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
1937 "low-lying optical excitations of small organic molecules", &
1938 source="J. Chem. Phys.", volume="142", pages="244101", &
1939 year=2015, doi="10.1063/1.4922489")
1940
1941 CALL add_reference(key=golze2019, &
1942 authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
1943 title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
1944 source="Front. Chem.", volume="7", pages="377", &
1945 year=2019, doi="10.3389/fchem.2019.00377")
1946
1947 CALL add_reference(key=gui2018, &
1948 authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
1949 title="Accuracy Assessment of GW Starting Points for Calculating "// &
1950 "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
1951 source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", &
1952 year=2018, doi="10.1021/acs.jctc.8b00014")
1953
1954 CALL add_reference(key=jacquemin2017, &
1955 authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
1956 title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
1957 "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
1958 source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", &
1959 year=2017, doi="10.1021/acs.jpclett.7b00381")
1960
1961 CALL add_reference(key=liu2020, &
1962 authors=s2a("C. Liu", "J. Kloppenburg", "Y. Yao", "X. Ren", "H. Appel", &
1963 "Y. Kanai", "V. Blum"), &
1964 title="All-electron ab initio Bethe-Salpeter equation approach to "// &
1965 "neutral excitations in molecules with numeric atom-centered orbitals", &
1966 source="J. Chem. Phys.", volume="152", pages="044105", &
1967 year=2020, doi="10.1063/1.5123290")
1968
1969 CALL add_reference(key=sander2015, &
1970 authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), &
1971 title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
1972 source="Phys. Rev. B", volume="92", pages="045209", &
1973 year=2015, doi="10.1103/PhysRevB.92.045209")
1974
1975 CALL add_reference(key=schreiber2008, &
1976 authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), &
1977 title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
1978 source="J. Chem. Phys.", volume="128", pages="134110", &
1979 year=2008, doi="10.1063/1.2889385")
1980
1981 CALL add_reference(key=vansetten2015, &
1982 authors=s2a("M. J. van Setten", "F. Caruso", "S. Sharifzadeh", "X. Ren", "M. Scheffler", &
1983 "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", &
1984 "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), &
1985 title="GW100: Benchmarking G0W0 for Molecular Systems", &
1986 source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", &
1987 year=2015, doi="10.1021/acs.jctc.5b00453")
1988
1989 CALL add_reference(key=setyawan2010, &
1990 authors=s2a("W. Setyawan", "S. Curtarolo"), &
1991 title="High-throughput electronic band structure calculations: Challenges and tools", &
1992 source="Comput. Mater. Sci.", volume="49", pages="299-312", &
1993 year=2010, doi="10.1016/j.commatsci.2010.05.010")
1994
1995 CALL add_reference(key=ahart2024, &
1996 authors=s2a("C. Ahart", "S. Chulkov", "C. Cucinotta"), &
1997 title="Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
1998 "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
1999 source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
2000 year=2024, doi="10.1021/acs.jctc.4c00371")
2001
2002 CALL add_reference(key=knysh2024, &
2003 authors=s2a("I. Knysh", "F. Lipparini", "A. Blondel", "I. Duchemin", "X. Blase", &
2004 "P.-F. Loos", "D. Jacquemin"), &
2005 title="Reference CC3 Excitation Energies for Organic Chromophores: "// &
2006 "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
2007 source="J. Chem. Theory Comput.", volume="20", pages="8152-8174", &
2008 year=2024, doi="10.1021/acs.jctc.4c00906")
2009
2010 CALL add_reference(key=schambeck2024, &
2011 authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
2012 title="Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
2013 source="Phys. Rev. B", volume="110", pages="125146", &
2014 year=2024, doi="10.1103/PhysRevB.110.125146")
2015
2016 CALL add_reference(key=pracht2019, &
2017 authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
2018 title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
2019 source="ChemRxiv", volume="", pages="", &
2020 year=2019, doi="10.26434/chemrxiv.8326202.v1")
2021
2022 CALL add_reference(key=mewes2018, &
2023 authors=s2a("S. Mewes", "F. Plasser", "A. Krylov", "A. Dreuw"), &
2024 title="Benchmarking Excited-State Calculations Using Exciton Properties", &
2025 source="J. Chem. Theory Comput.", volume="14", pages="710-725", &
2026 year=2018, doi="10.1021/acs.jctc.7b01145 ")
2027
2028 CALL add_reference(key=hehn2022, &
2029 authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
2030 title="Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods", &
2031 source="J. Chem. Theory Comput.", volume="18", pages="4186-4202", &
2032 year=2022, doi="10.1021/acs.jctc.2c00144")
2033
2034 CALL add_reference(key=hehn2024, &
2035 authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
2036 title="Correction to 'Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods'", &
2037 source="J. Chem. Theory Comput.", volume="20", pages="4949-4949", &
2038 year=2024, doi="10.1021/acs.jctc.4c00604")
2039
2040 CALL add_reference(key=sertcan2024, &
2041 authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
2042 title="Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
2043 –"for the TammDancoff Approximation of Time-Dependent Density Functional Theory", &
2044 source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", &
2045 year=2024, doi="10.1021/acs.jctc.4c00614")
2046
2047 CALL add_reference(key=drautz2019, &
2048 authors=s2a("R. Drautz"), &
2049 title="Atomic cluster expansion for accurate and transferable interatomic potentials", &
2050 source="Phys. Rev. B", volume="99", pages="014104", &
2051 year=2019, doi="10.1103/PhysRevB.99.014104")
2052
2053 CALL add_reference(key=lysogorskiy2021, &
2054 authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", &
2055 "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", &
2056 "C. Ortner", "R. Drautz"), &
2057 title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
2058 source="npj Comput. Mater.", volume="7", pages="97", &
2059 year=2021, doi="10.1038/s41524-021-00559-9")
2060
2061 CALL add_reference(key=bochkarev2024, &
2062 authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), &
2063 title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
2064 source="Phys. Rev. X", volume="14", pages="021036", &
2065 year=2024, doi="10.1103/PhysRevX.14.021036")
2066
2067 CALL add_reference(key=vazdacruz2021, &
2068 authors=s2a("V. Vaz da Cruz", "S. Eckert", "A. Fohlisch"), &
2069 title="TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
2070 "the restricted subspace approximation", &
2071 source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
2072 year=2021, doi="10.1039/d0cp04726k")
2073
2074 CALL add_reference(key=shiga2022, &
2075 authors=s2a("M. Shiga"), &
2076 title="Path integral Brownian chain molecular dynamics: A simple approximation "// &
2077 "of quantum vibrational dynamics", &
2078 source="J. Comput. Chem.", volume="43", pages="1864-1879", &
2079 year=2022, doi="10.1002/jcc.26989")
2080
2081 CALL add_reference(key=chen2025, &
2082 authors=s2a("Z. Chen", "Y. Yang"), &
2083 title="Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
2084 "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
2085 source="J. Chem. Theory Comput.", volume="21", pages="7865-7877", &
2086 year=2025, doi="10.1021/acs.jctc.5c00837")
2087
2088 CALL add_reference(key=hernandez2025, &
2089 authors=s2a("L. I. Hernandez-Segura", "S. Luber"), &
2090 title="Spin-Flip TDDFT within the Sternheimer Formulation:"// &
2091 " A Gaussian and Plane Wave Implementation", &
2092 source="J. Phys. Chem. A", volume="129", pages="9798-9809", &
2093 year=2025, doi="10.1021/acs.jpca.5c05234")
2094
2095 CALL add_reference(key=marek2025, &
2096 authors=s2a(Š". Marek", "J. Wilhelm"), &
2097 title="Linear and Nonlinear Optical Properties of Molecules from "// &
2098 –"Real-Time Propagation Based on the BetheSalpeter Equation", &
2099 source="J. Chem. Theory Comput.", volume="21", pages="9814-9822", &
2100 year=2025, doi="10.1021/acs.jctc.5c01246")
2101
2102 CALL add_reference(key=pasquier2025, &
2103 authors=s2a("R. Pasquier", ó"M. Camarasa-Gmez", &
2104 "A. Hehn", óé"D. Hernangmez-Prez", "J. Wilhelm"), &
2105 title="Efficient GW band structure calculations using Gaussian basis functions and application "// &
2106 "to atomically thin transition-metal dichalcogenides", &
2107 source="Phys. Rev. B", volume="112", pages="205130", &
2108 year=2025, doi="10.1103/v4zv-1pf9")
2109
2110 CALL add_reference(key=graml2026, &
2111 authors=s2a("M. Graml", "J. Wilhelm"), &
2112 title="Optical excitations in nanographenes from the Bethe-Salpeter equation "// &
2113 "and time-dependent density functional theory: Absorption spectra and spatial descriptors", &
2114 source="Phys. Rev. B", volume="113", pages="205152", &
2115 year=2026, doi="10.1103/38k2-d55h")
2116
2117 CALL add_reference(key=hanasaki2025, &
2118 authors=s2a("K. Hanasaki", "T. Futaii de Jong", "K. Komarov", "R. Kumar", "M. Malis", &
2119 "J. Mattiat", "L. I. Hernandez-Segura", "L. Schreder", "A. Sinyavskiy", "S. Luber"), &
2120 title="Exploring Excited-State Electronic Structure, Spectroscopy, "// &
2121 ’"and Nonadiabatic Dynamics with CP2Ks Multifaceted Approach", &
2122 source="J. Phys. Chem. A", volume="129", pages="7313-7344", &
2123 year=2025, doi="10.1021/acs.jpca.5c02969")
2124
2125 CALL add_reference(key=mermin1965, &
2126 authors=s2a("N. D. Mermin"), &
2127 title="Thermal Properties of the Inhomogeneous Electron Gas", &
2128 source="Phys. Rev.", volume="137", pages="A1441-A1443", &
2129 year=1965, doi="10.1103/PhysRev.137.A1441")
2130
2131 CALL add_reference(key=broyden1965, &
2132 authors=s2a("C. G. Broyden"), &
2133 title="A class of methods for solving nonlinear simultaneous equations", &
2134 source="Math. Comput.", volume="19", pages="577-593", &
2135 year=1965, doi="10.1090/S0025-5718-1965-0198670-6")
2136
2137 CALL add_reference(key=kerker1981, &
2138 authors=s2a("G. P. Kerker"), &
2139 title="Efficient iteration scheme for self-consistent pseudopotential calculations", &
2140 source="Phys. Rev. B", volume="23", pages="3082-3084", &
2141 year=1981, doi="10.1103/PhysRevB.23.3082")
2142
2143 CALL add_reference(key=johnson1988, &
2144 authors=s2a("D. D. Johnson"), &
2145 title="Modified Broyden's method for accelerating convergence in self-consistent calculations", &
2146 source="Phys. Rev. B", volume="38", pages="12807-12813", &
2147 year=1988, doi="10.1103/PhysRevB.38.12807")
2148
2149 CALL add_reference(key=fuho1983, &
2150 authors=s2a("C.-L. Fu", "K.-M. Ho"), &
2151 title="First-principles calculation of the equilibrium ground-state "// &
2152 "properties of transition metals: Applications to Nb and Mo", &
2153 source="Phys. Rev. B", volume="28", pages="5480-5486", &
2154 year=1983, doi="10.1103/PhysRevB.28.5480")
2155
2156 CALL add_reference(key=methfesselpaxton1989, &
2157 authors=s2a("M. Methfessel", "A. T. Paxton"), &
2158 title="High-precision sampling for Brillouin-zone integration in metals", &
2159 source="Phys. Rev. B", volume="40", pages="3616-3621", &
2160 year=1989, doi="10.1103/PhysRevB.40.3616")
2161
2162 CALL add_reference(key=marzari1999, &
2163 authors=s2a("N. Marzari", "D. Vanderbilt", "A. De Vita", "M. C. Payne"), &
2164 title="Thermal Contraction and Disordering of the Al(110) Surface", &
2165 source="Phys. Rev. Lett.", volume="82", pages="3296-3299", &
2166 year=1999, doi="10.1103/PhysRevLett.82.3296")
2167
2168 CALL add_reference(key=dossantos2023, &
2169 authors=s2a("F. J. dos Santos", "N. Marzari"), &
2170 title="Fermi energy determination for advanced smearing techniques", &
2171 source="Phys. Rev. B", volume="107", pages="195122", &
2172 year=2023, doi="10.1103/PhysRevB.107.195122")
2173
2174 CALL add_reference(key=schreder2021, &
2175 authors=s2a("L. Schreder", "S. Luber"), &
2176 title="Local approaches for electric dipole moments in periodic "// &
2177 "systems and their application to real-time time-dependent density "// &
2178 "functional theory", &
2179 source="J. Chem. Phys.", volume="155", pages="134116", &
2180 year=2021, doi="10.1063/5.0058793")
2181
2182 CALL add_reference(key=schreder2024_1, &
2183 authors=s2a("L. Schreder", "S. Luber"), &
2184 title="Chiral Spectroscopy of Bulk Systems with Propagated Localized "// &
2185 "Orbitals", &
2186 source="J. Chem. Theory Comput.", volume="20", pages="3894", &
2187 year=2024, doi="10.1021/acs.jctc.4c00235")
2188
2189 CALL add_reference(key=schreder2024_2, &
2190 authors=s2a("L. Schreder", "S. Luber"), &
2191 title=–"Propagated (fragment) PipekMezey Wannier functions in "// &
2192 "real-time time-dependent density functional theory", &
2193 source="J. Chem. Phys.", volume="160", pages="214117", &
2194 year=2024, doi="10.1063/5.0203442")
2195
2196 CALL add_reference(key=lindh1995, &
2197 authors=s2a("R. Lindh", "A. Bernhardsson", ö"G. Karlstrm", Å"P.-. Malmqvist"), &
2198 title="On the use of a Hessian model function in molecular geometry optimizations", &
2199 source="Chem. Phys. Lett.", volume="241", pages="423-428", &
2200 year=1995, doi="10.1016/0009-2614(95)00646-L")
2201
2202 CALL add_reference(key=chai2024a, &
2203 authors=s2a("Z. Chai", "S. Luber"), &
2204 title="Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant "// &
2205 "Electrode Potentials", &
2206 source="J. Chem. Theory Comput.", volume="20", pages="8214-8228", &
2207 year=2024, doi="10.1021/acs.jctc.4c00671")
2208
2209 CALL add_reference(key=rullan2026, &
2210 authors=s2a("R. Rullan", "C. Demangeat", é"A. D'Alo", "A-J. Attias", "S. N. Steinmann", "T. Le Bahers"), &
2211 title=" Revisiting the mechanism of long-lived luminescence in host/guest organic crystals ", &
2212 source="J. Mater. Chem. C", volume="", pages="", &
2213 year=2026, doi="10.1039/D6TC00367B")
2214
2215 CALL add_reference(key=sundararaman2017, &
2216 authors=s2a("R. Sundararaman", "W. A. Goddard III", "T. A. Arias"), &
2217 title="Grand canonical electronic density-functional theory: "// &
2218 "Algorithms and applications to electrochemistry", &
2219 source="J. Chem. Phys.", volume="146", pages="114104", &
2220 year=2017, doi="10.1063/1.4978411")
2221
2222 CALL add_reference(key=andreussi2019, &
2223 authors=s2a("O. Andreussi", "N. G. Hormann", "F. Nattino", "G. Fisicaro", "S. Goedecker", "N. Marzari"), &
2224 title="Solvent-aware interfaces in continuum solvation", &
2225 source="J. Chem. Theory Comput.", volume="15", pages="1996-2009", &
2226 year=2019, doi="10.1021/acs.jctc.8b01174")
2227
2228 CALL add_reference(key=chai2025a, &
2229 authors=s2a("Z. Chai", "S. Luber"), &
2230 title="Functional analytic derivation and CP2K implementation of the SCCS model based "// &
2231 "on the solvent-aware interface", &
2232 source="Comput. Phys. Commun.", volume="311", pages="109563", &
2233 year=2025, doi="10.1016/j.cpc.2025.109563")
2234
2235 CALL add_reference(key=chai2024b, &
2236 authors=s2a("Z. Chai", "R. Si", "M. Chen", "G. Teobaldi", "D. O'Regan", "L. Liu"), &
2237 title="Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K", &
2238 source="J. Chem. Theory Comput.", volume="20", pages="8984-9002", &
2239 year=2024, doi="10.1021/acs.jctc.4c00964")
2240
2241 CALL add_reference(key=moynihan2017, &
2242 authors=s2a("G. Moynihan", "G. Teobaldi", "D. D. O'Regan"), &
2243 title="A self-consistent ground-state formulation of the "// &
2244 "first-principles Hubbard U parameter validated on "// &
2245 "one-electron self-interaction error", &
2246 source="arXiv", pages="1704.08076", &
2247 year=2017, doi="10.48550/arXiv.1704.08076")
2248
2249 CALL add_reference(key=cococcioni2005, &
2250 authors=s2a("M. Cococcioni", "S. de Gironcoli"), &
2251 title="Linear response approach to the calculation of the "// &
2252 "effective interaction parameters in the LDA+U method", &
2253 source="Phys. Rev. B", volume="71", pages="035105", &
2254 year=2005, doi="10.1103/PhysRevB.71.035105")
2255
2256 END SUBROUTINE add_all_references
2257
2258END 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::katbashev2025
integer, save, public katbashev2025
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::schreder2024_2
integer, save, public schreder2024_2
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::shiga2022
integer, save, public shiga2022
Definition bibliography.F:36
bibliography::drautz2019
integer, save, public drautz2019
Definition bibliography.F:36
bibliography::batatia2022
integer, save, public batatia2022
Definition bibliography.F:36
bibliography::moynihan2017
integer, save, public moynihan2017
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::fuho1983
integer, save, public fuho1983
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:121
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::iannuzzi2026
integer, save, public iannuzzi2026
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::andreussi2019
integer, save, public andreussi2019
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::kuhneheskeprodan2020
integer, save, public kuhneheskeprodan2020
Definition bibliography.F:36
bibliography::mattiat2022
integer, save, public mattiat2022
Definition bibliography.F:36
bibliography::mermin1965
integer, save, public mermin1965
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::pasquier2025
integer, save, public pasquier2025
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::neugebauer2023
integer, save, public neugebauer2023
Definition bibliography.F:36
bibliography::elstner1998
integer, save, public elstner1998
Definition bibliography.F:36
bibliography::worlton1972
integer, save, public worlton1972
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::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::marzari1999
integer, save, public marzari1999
Definition bibliography.F:36
bibliography::bazant1997
integer, save, public bazant1997
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::cococcioni2005
integer, save, public cococcioni2005
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::dossantos2023
integer, save, public dossantos2023
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::lindh1995
integer, save, public lindh1995
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::bazant1996
integer, save, public bazant1996
Definition bibliography.F:36
bibliography::golze2019
integer, save, public golze2019
Definition bibliography.F:36
bibliography::chai2025a
integer, save, public chai2025a
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::stillinger1985
integer, save, public stillinger1985
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::hernandez2025
integer, save, public hernandez2025
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::hehn2024
integer, save, public hehn2024
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::wittmann2024
integer, save, public wittmann2024
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::marek2025
integer, save, public marek2025
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::tan2025
integer, save, public tan2025
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::johnson1988
integer, save, public johnson1988
Definition bibliography.F:36
bibliography::wilhelm2017
integer, save, public wilhelm2017
Definition bibliography.F:36
bibliography::goedecker2002
integer, save, public goedecker2002
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::hanasaki2025
integer, save, public hanasaki2025
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::schreder2024_1
integer, save, public schreder2024_1
Definition bibliography.F:36
bibliography::sundararaman2017
integer, save, public sundararaman2017
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::graml2026
integer, save, public graml2026
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::kerker1981
integer, save, public kerker1981
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::broyden1965
integer, save, public broyden1965
Definition bibliography.F:36
bibliography::lin2016ace
integer, save, public lin2016ace
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::schreder2021
integer, save, public schreder2021
Definition bibliography.F:36
bibliography::thomas2015
integer, save, public thomas2015
Definition bibliography.F:36
bibliography::hehn2022
integer, save, public hehn2022
Definition bibliography.F:36
bibliography::chai2024a
integer, save, public chai2024a
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::chai2024b
integer, save, public chai2024b
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::lenosky2000
integer, save, public lenosky2000
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::methfesselpaxton1989
integer, save, public methfesselpaxton1989
Definition bibliography.F:36
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:36
bibliography::rullan2026
integer, save, public rullan2026
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, citation_key)
add a reference to the bibliography
Definition reference_manager.F:132
reference_manager::cite_reference
subroutine, public cite_reference(key)
marks a given reference as cited.
Definition reference_manager.F:85
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16