(git:15c1bfc)
Loading...
Searching...
No Matches
bibliography.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief collects all references to literature in CP2K
10!> as new algorithms / method are included from literature sources
11!> we add a citation, to give credit to the authors
12!> (often ourselves, but this need not to be the case), and as a form
13!> of documentation.
14!>
15!> add references here as an easy way to cite these references from the code
16!> (e.g., whenever the relevant part of the code is executed)
17!> and to add citations to the input
18!> at the end of the run a bibliography is printed that can be used, e.g., in papers
19!> \author Joost VandeVondele
20! **************************************************************************************************
22
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, &
94
95CONTAINS
96
97! **************************************************************************************************
98!> \brief adds references that can later be cited / printed using the key
99!> \par History
100!> 08.2007 created [Joost VandeVondele]
101!> \note
102!> - please add DOI whenever available, this will result in a clickable
103!> link in the input reference manual.
104!> - please provide for journal articles:
105!> - all author names, abbreviate the first names
106!> - the title of the article
107!> - the abbreviated journal name (please use the ISO4 standard)
108!> - volume
109!> - pages (in case there is starting and end page: please provide start page-end page;
110!> in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
111!> the article number)
112! **************************************************************************************************
114 CALL add_reference(key=ceriotti2012, &
115 authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
116 title="Efficient First-Principles Calculation "// &
117 "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
118 source="Phys. Rev. Lett.", volume="109", pages="100604", &
119 year=2012, doi="10.1103/PhysRevLett.109.100604")
120
121 CALL add_reference(key=ceriotti2010, &
122 authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
123 title="Efficient stochastic thermostatting of path integral molecular dynamics", &
124 source="J. Chem. Phys.", volume="133", pages="124104", &
125 year=2010, doi="10.1063/1.3489925")
126
128 authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
129 "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
130 title="Density functionals for surface science: "// &
131 "Exchange-correlation model development with Bayesian error estimation", &
132 source="Phys. Rev. B", volume="85", pages="235149", &
133 year=2012, doi="10.1103/PhysRevB.85.235149")
134
135 CALL add_reference(key=brelaz1979, &
136 authors=s2a("D. Brelaz"), &
137 title="New methods to color the vertices of a graph", &
138 source="Commun. ACM", volume="22", pages="251-256", &
139 year=1979, doi="10.1145/359094.359101")
140
141 CALL add_reference(key=bengtsson1999, &
142 authors=s2a("L. Bengtsson"), &
143 title="Dipole correction for surface supercell calculations", &
144 source="Phys. Rev. B", volume="59", pages="12301-12304", &
145 year=1999, doi="10.1103/PhysRevB.59.12301")
146
147 CALL add_reference(key=foiles1986, &
148 authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
149 title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
150 source="Phys. Rev. B", volume="33", pages="7983-7991", &
151 year=1986, doi="10.1103/PhysRevB.33.7983")
152
153 CALL add_reference(key=quip_ref, &
154 authors=s2a("QUIP"), &
155 title="libAtoms/QUIP libraries from http://www.libatoms.org, "// &
156 "please cite web site and references for appropriate potential invoked", &
157 source="web site", &
158 year=2014)
159
160 CALL add_reference(key=batzner2022, &
161 authors=s2a("S. Batzner", "A. Musaelian", "L. Sun", "M. Geiger", "J. P. Mailoa", &
162 "M. Kornbluth", "N. Molinari", "T. E. Smidt", "B. Kozinsky"), &
163 title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
164 source="Nat. Commun.", volume="13", pages="2453", &
165 year=2022, doi="10.1038/s41467-022-29939-5")
166
167 CALL add_reference(key=vandencic2006, &
168 authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
169 title="Second-order integrators for Langevin equations with holonomic constraints", &
170 source="Chem. Phys. Lett.", volume="429", pages="310-316", &
171 year=2006, doi="10.1016/j.cplett.2006.07.086")
172
173 CALL add_reference(key=hu2007, &
174 authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
175 title="Simulating water with the self-consistent-charge "// &
176 "density functional tight binding method: From molecular clusters to the liquid state", &
177 source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
178 year=2007, doi="10.1021/jp070308d")
179
180 CALL add_reference(key=zhao1994, &
181 authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
182 title="From electron densities to Kohn-Sham kinetic energies, "// &
183 "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
184 source="Phys. Rev. A", volume="50", pages="2138-2142", &
185 year=1994, doi="10.1103/PhysRevA.50.2138")
186
187 CALL add_reference(key=tozer1996, &
188 authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
189 title="Exchange-correlation potentials", &
190 source="J. Chem. Phys.", volume="105", pages="9200-9213", &
191 year=1996, doi="10.1063/1.472753")
192
193 CALL add_reference(key=blochl1995, &
194 authors=s2a"P. E. Blchl"), &
195 title=‐‐"Electrostatic decoupling of periodic images of planewaveexpanded"// &
196 " densities and derived atomic point charges", &
197 source="J. Chem. Phys.", volume="103", pages="7422-7428", &
198 year=1995, doi="10.1063/1.470314")
199
200 CALL add_reference(key=laino2008, &
201 authors=s2a("T. Laino", "J. Hutter"), &
202 title='Notes on "Ewald summation of electrostatic multipole interactions '// &
203 'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
204 source="J. Chem. Phys.", volume="129", pages="074102", &
205 year=2008, doi="10.1063/1.2970887")
206
207 CALL add_reference(key=e2002, &
208 authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
209 title="String method for the study of rare events", &
210 source="Phys. Rev. B", volume="66", pages="052301", &
211 year=2002, doi="10.1103/PhysRevB.66.052301")
212
213 CALL add_reference(key=wales2004, &
214 authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
215 title="A doubly nudged elastic band method for finding transition states", &
216 source="J. Chem. Phys.", volume="120", pages="2082-2094", &
217 year=2004, doi="10.1063/1.1636455")
218
219 CALL add_reference(key=jonsson2000_2, &
220 authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
221 title="A climbing image nudged elastic band method for finding "// &
222 "saddle points and minimum energy paths", &
223 source="J. Chem. Phys.", volume="113", pages="9901-9904", &
224 year=2000, doi="10.1063/1.1329672")
225
226 CALL add_reference(key=jonsson2000_1, &
227 authors=s2a("G. Henkelman", "H. Jonsson"), &
228 title="Improved tangent estimate in the nudged elastic band method for "// &
229 "finding minimum energy paths and saddle points", &
230 source="J. Chem. Phys.", volume="113", pages="9978-9985", &
231 year=2000, doi="10.1063/1.1323224")
232
233 CALL add_reference(key=jonsson1998, &
234 authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
235 title="Nudged elastic band method for finding minimum energy paths of transitions", &
236 source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
237 year=1998)
238
239 CALL add_reference(key=elber1987, &
240 authors=s2a("R. Elber", "M. Karplus"), &
241 title="A method for determining reaction paths in large molecules: Application to myoglobin", &
242 source="Chem. Phys. Lett.", volume="139", pages="375-380", &
243 year=1987, doi="10.1016/0009-2614(87)80576-6")
244
245 CALL add_reference(key=weber2008, &
246 authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
247 title="Direct energy functional minimization under orthogonality constraints", &
248 source="J. Chem. Phys.", volume="128", pages="084113", &
249 year=2008, doi="10.1063/1.2841077")
250
251 CALL add_reference(key=stewart2007, &
252 authors=s2a("J. J. P. Stewart"), &
253 title="Optimization of parameters for semiempirical methods V: "// &
254 "Modification of NDDO approximations and application to 70 elements", &
255 source="J. Mol. Model.", volume="13", pages="1173-1213", &
256 year=2007, doi="10.1007/s00894-007-0233-4")
257
258 CALL add_reference(key=repasky2002, &
259 authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
260 title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
261 source="J. Comput. Chem.", volume="23", pages="1601-1622", &
262 year=2002, doi="10.1002/jcc.10162")
263
264 CALL add_reference(key=thiel1992, &
265 authors=s2a("W. Thiel", "A. A. Voityuk"), &
266 title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
267 "and preliminary numerical results", &
268 source="Theor. Chim. Acta", volume="81", pages="391-404", &
269 year=1992, doi="10.1007/BF01134863")
270
271 CALL add_reference(key=stewart1989, &
272 authors=s2a("J. J. P. Stewart"), &
273 title="Optimization of parameters for semiempirical methods I. Method", &
274 source="J. Comput. Chem.", volume="10", pages="209-220", &
275 year=1989, doi="10.1002/jcc.540100208")
276
277 CALL add_reference(key=rocha2006, &
278 authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
279 title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
280 source="J. Comput. Chem.", volume="27", pages="1101-1111", &
281 year=2006, doi="10.1002/jcc.20425")
282
283 CALL add_reference(key=dewar1985, &
284 authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
285 title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
286 "general purpose quantum mechanical molecular model", &
287 source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
288 year=1985, doi="10.1021/ja00299a024")
289
290 CALL add_reference(key=dewar1977, &
291 authors=s2a("M. J. S. Dewar", "W. Thiel"), &
292 title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
293 source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
294 year=1977, doi="10.1021/ja00457a004")
295
296 CALL add_reference(key=henkelman1999, &
297 authors=s2a("G. Henkelman", "H. Jonsson"), &
298 title="A dimer method for finding saddle points on high dimensional "// &
299 "potential surfaces using only first derivatives", &
300 source="J. Chem. Phys.", volume="111", pages="7010-7022", &
301 year=1999, doi="10.1063/1.480097")
302
303 CALL add_reference(key=henkelman2014, &
304 authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
305 title="Basin constrained k-dimer method for saddle point finding", &
306 source="J. Chem. Phys.", volume="141", pages="164111", &
307 year=2014, doi="10.1063/1.4898664")
308
309 CALL add_reference(key=aguado2003, &
310 authors=s2a("A. Aguado", "P. A. Madden"), &
311 title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
312 source="J. Chem. Phys.", volume="119", pages="7471-7483", &
313 year=2003, doi="10.1063/1.1605941")
314
315 CALL add_reference(key=yamada2000, &
316 authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
317 title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
318 source="J. Alloys Compd.", volume="307", pages="10-16", &
319 year=2000, doi="10.1016/S0925-8388(00)00806-9")
320
321 CALL add_reference(key=tosi1964a, &
322 authors=s2a("F. G. Fumi", "M. P. Tosi"), &
323 title=—"Ionic sizes and born repulsive parameters in the NaCl-type alkali halidesI: "// &
324 "The Huggins-Mayer and Pauling forms", &
325 source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
326 year=1964, doi="10.1016/0022-3697(64)90159-3")
327
328 CALL add_reference(key=tosi1964b, &
329 authors=s2a("M. P. Tosi", "F. G. Fumi"), &
330 title=—"Ionic sizes and born repulsive parameters in the NaCl-type alkali halidesII: "// &
331 "The generalized Huggins-Mayer form", &
332 source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
333 year=1964, doi="10.1016/0022-3697(64)90160-X")
334
335 CALL add_reference(key=tersoff1988, &
336 authors=s2a("J. Tersoff"), &
337 title="Empirical interatomic potential for silicon with improved elastic properties", &
338 source="Phys. Rev. B", volume="38", pages="9902-9905", &
339 year=1988, doi="10.1103/PhysRevB.38.9902")
340
341 CALL add_reference(key=siepmann1995, &
342 authors=s2a("J. I. Siepmann", "M. Sprik"), &
343 title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
344 source="J. Chem. Phys.", volume="102", pages="511-524", &
345 year=1995, doi="10.1063/1.469429")
346
347 CALL add_reference(key=bussi2007, &
348 authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
349 title="Canonical sampling through velocity rescaling", &
350 source="J. Chem. Phys.", volume="126", pages="014101", &
351 year=2007, doi="10.1063/1.2408420")
352
353 CALL add_reference(key=nose1984a, &
354 authors=s2a("S. Nose"), &
355 title="A unified formulation of the constant temperature molecular dynamics methods ", &
356 source="J. Chem. Phys.", volume="81", pages="511-519", &
357 year=1984, doi="10.1063/1.447334")
358
359 CALL add_reference(key=nose1984b, &
360 authors=s2a("S. Nose"), &
361 title="A molecular dynamics method for simulations in the canonical ensemble", &
362 source="Mol. Phys.", volume="52", pages="255-268", &
363 year=1984, doi="10.1080/00268978400101201")
364
366 authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
367 "T. Chassaing", "J. Hutter"), &
368 title="QUICKSTEP: Fast and accurate density functional calculations "// &
369 "using a mixed Gaussian and plane waves approach", &
370 source="Comput. Phys. Commun.", volume="167", pages="103-128", &
371 year=2005, doi="10.1016/j.cpc.2004.12.014")
372
374 authors=s2a("J. VandeVondele", "J. Hutter"), &
375 title="An efficient orbital transformation method for electronic structure calculations", &
376 source="J. Chem. Phys.", volume="118", pages="4365-4369", &
377 year=2003, doi="10.1063/1.1543154")
378
379 CALL add_reference(key=laino2005, &
380 authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
381 title="An efficient real space multigrid QM/MM electrostatic coupling", &
382 source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
383 year=2005, doi="10.1021/ct050123f")
384
385 CALL add_reference(key=laino2006, &
386 authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
387 title="An efficient linear-scaling electrostatic coupling for treating "// &
388 "periodic boundary conditions in QM/MM simulations", &
389 source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", &
390 year=2006, doi="10.1021/ct6001169")
391
392 CALL add_reference(key=goedecker1996, &
393 authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), &
394 title="Separable dual-space Gaussian pseudopotentials", &
395 source="Phys. Rev. B", volume="54", pages="1703-1710", &
396 year=1996, doi="10.1103/PhysRevB.54.1703")
397
398 CALL add_reference(key=hartwigsen1998, &
399 authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), &
400 title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
401 source="Phys. Rev. B", volume="58", pages="3641-3662", &
402 year=1998, doi="10.1103/PhysRevB.58.3641")
403
404 CALL add_reference(key=krack2005, &
405 authors=s2a("M. Krack"), &
406 title="Pseudopotentials for H to Kr optimized for "// &
407 "gradient-corrected exchange-correlation functionals", &
408 source="Theor. Chem. Acc.", volume="114", pages="145-152", &
409 year=2005, doi="10.1007/s00214-005-0655-y")
410
411 CALL add_reference(key=lippert1997, &
412 authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
413 title="A hybrid Gaussian and plane wave density functional scheme", &
414 source="Mol. Phys.", volume="92", pages="477-487", &
415 year=1997, doi="10.1080/002689797170220")
416
417 CALL add_reference(key=lippert1999, &
418 authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
419 title="The Gaussian and augmented-plane-wave density functional method for "// &
420 "ab initio molecular dynamics simulations", &
421 source="Theor. Chem. Acc.", volume="103", pages="124-140", &
422 year=1999, doi="10.1007/s002140050523")
423
424 CALL add_reference(key=krack2002, &
425 authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), &
426 title="Ab initio x-ray scattering of liquid water", &
427 source="J. Chem. Phys.", volume="117", pages="9409-9412", &
428 year=2002, doi="10.1063/1.1517040")
429
430 CALL add_reference(key=krack2000, &
431 authors=s2a("M. Krack", "M. Parrinello"), &
432 title="All-electron ab-initio molecular dynamics", &
433 source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", &
434 year=2000, doi="10.1039/b001167n")
435
436 CALL add_reference(key=iannuzzi2007, &
437 authors=s2a("M. Iannuzzi", "J. Hutter"), &
438 title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
439 source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", &
440 year=2007, doi="10.1039/b615522g")
441
442 CALL add_reference(key=iannuzzi2006, &
443 authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), &
444 title="Density functional embedding for molecular systems", &
445 source="Chem. Phys. Lett.", volume="421", pages="16-20", &
446 year=2006, doi="10.1016/j.cplett.2005.08.155")
447
448 CALL add_reference(key=iannuzzi2005, &
449 authors=s2a("M. Iannuzzi", "T. Chassaing", "T. Wallman", "J. Hutter"), &
450 title="Ground and excited state density functional calculations with the "// &
451 "Gaussian and augmented-plane-wave method", &
452 source="CHIMIA", volume="59", pages="499-503", &
453 year=2005, doi="10.2533/000942905777676164")
454
455 CALL add_reference(key=toukmaji1996, &
456 authors=s2a("A. Y. Toukmaji", "J. A. Board"), &
457 title="Ewald summation techniques in perspective: A survey", &
458 source="Comput. Phys. Commun.", volume="95", pages="73-92", &
459 year=1996, doi="10.1016/0010-4655(96)00016-1")
460
461 CALL add_reference(key=martyna1999, &
462 authors=s2a("G. J. Martyna", "M. E. Tuckerman"), &
463 title="A reciprocal space based method for treating long range interactions in "// &
464 "ab initio and force-field-based calculations in clusters", &
465 source="J. Chem. Phys.", volume="110", pages="2810-2821", &
466 year=1999, doi="10.1063/1.477923")
467
469 authors=s2a("J. VandeVondele", "M. Sprik"), &
470 title="A molecular dynamics study of the hydroxyl radical in solution "// &
471 "applying self-interaction-corrected density functional methods", &
472 source="Phys. Chem. Chem. Phys.", volume="7", pages="1363-1367", &
473 year=2005, doi="10.1039/b501603g")
474
475 CALL add_reference(key=perdew1981, &
476 authors=s2a("J. P. Perdew", "A. Zunger"), &
477 title="Self-interaction correction to density-functional approximations for many-electron systems", &
478 source="Phys. Rev. B", volume="23", pages="5048-5079", &
479 year=1981, doi="10.1103/PhysRevB.23.5048")
480
481 CALL add_reference(key=avezac2005, &
482 authors=s2a("M. d'Avezac", "M. Calandra", "F. Mauri"), &
483 title="Density functional theory description of hole-trapping in SiO2: "// &
484 "A self-interaction-corrected approach", &
485 source="Phys. Rev. B", volume="71", pages="205210", &
486 year=2005, doi="10.1103/PhysRevB.71.205210")
487
488 CALL add_reference(key=zhechkov2005, &
489 authors=s2a("L. Zhechkov", "T. Heine", "S. Patchkovskii", "G. Seifert", "H. A. Duarte"), &
490 title="An efficient a Posteriori treatment for dispersion interaction in "// &
491 "density-functional-based tight binding", &
492 source="J. Chem. Theory Comput.", volume="1", pages="841-847", &
493 year=2005, doi="10.1021/ct050065y")
494
495 CALL add_reference(key=elstner1998, &
496 authors=s2a("M. Elstner", "D. Porezag", "G. Jungnickel", "J. Elsner", &
497 "M. Haugk", "T. Frauenheim", "S. Suhai", "G. Seifert"), &
498 title="Self-consistent-charge density-functional tight-binding method for "// &
499 "simulations of complex materials properties", &
500 source="Phys. Rev. B", volume="58", pages="7260-7268", &
501 year=1998, doi="10.1103/PhysRevB.58.7260")
502
503 CALL add_reference(key=seifert1996, &
504 authors=s2a("G. Seifert", "D. Porezag", "T. Frauenheim"), &
505 title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", &
506 source="Int. J. Quantum Chem.", volume="58", pages="185-192", &
507 year=1996, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")
508
509 CALL add_reference(key=porezag1995, &
510 authors=s2a("D. Porezag", "T. Frauenheim", "T. Kohler", "G. Seifert", "R. Kaschner"), &
511 title="Construction of tight-binding-like potentials on the basis of density-functional "// &
512 "theory: Application to carbon", &
513 source="Phys. Rev. B", volume="51", pages="12947-12957", &
514 year=1995, doi="10.1103/PhysRevB.51.12947")
515
516 CALL add_reference(key=frigo2005, &
517 authors=s2a("M. Frigo", "S. G. Johnson"), &
518 title="The design and implementation of FFTW3", &
519 source="Proc. IEEE", volume="93", pages="216-231", &
520 year=2005, doi="10.1109/JPROC.2004.840301")
521
522 CALL add_reference(key=genovese2006, &
523 authors=s2a("L. Genovese", "T. Deutsch", "A. Neelov", "S. Goedecker", "G. Beylkin"), &
524 title="Efficient solution of Poisson's equation with free boundary conditions", &
525 source="J. Chem. Phys.", volume="125", pages="074105", &
526 year=2006, doi="10.1063/1.2335442")
527
528 CALL add_reference(key=genovese2007, &
529 authors=s2a("L. Genovese", "T. Deutsch", "S. Goedecker"), &
530 title="Efficient and accurate three-dimensional Poisson solver for surface problems", &
531 source="J. Chem. Phys.", volume="127", pages="054704", &
532 year=2007, doi="10.1063/1.2754685")
533
534 CALL add_reference(key=minary2003, &
535 authors=s2a("P. Minary", "G. J. Martyna", "M. E. Tuckerman"), &
536 title="Algorithms and novel applications based on the isokinetic ensemble. "// &
537 "I. Biophysical and path integral molecular dynamics", &
538 source="J. Chem. Phys.", volume="118", pages="2510-2526", &
539 year=2003, doi="10.1063/1.1534582")
540
541 CALL add_reference(key=evans1983, &
542 authors=s2a("D. J. Evans", "W. G. Hoover", "B. H. Failor", "B. Moran", "A. J. C. Ladd"), &
543 title="Nonequilibrium molecular dynamics via Gauss's principle of least constraint", &
544 source="Phys. Rev. A", volume="28", pages="1016-1021", &
545 year=1983, doi="10.1103/PhysRevA.28.1016")
546
547 CALL add_reference(key=byrd1995, &
548 authors=s2a("R. H. Byrd", "P. H. Lu", "J. Nocedal", "C. Y. Zhu"), &
549 title="A Limited Memory Algorithm for Bound Constrained Optimization", &
550 source="SIAM J. Sci. Comput.", volume="16", pages="1190-1208", &
551 year=1995, doi="10.1137/0916069")
552
554 authors=s2a("J. VandeVondele", "J. Hutter"), &
555 title="Gaussian basis sets for accurate calculations on molecular systems "// &
556 "in gas and condensed phases", &
557 source="J. Chem. Phys.", volume="127", pages="114105", &
558 year=2007, doi="10.1063/1.2770708")
559
560 CALL add_reference(key=ortiz1994, &
561 authors=s2a("G. Ortiz", "P. Ballone"), &
562 title="Correlation energy, structure factor, radial distribution function, "// &
563 "and momentum distribution of the spin-polarized uniform electron gas", &
564 source="Phys. Rev. B", volume="50", pages="1391-1405", &
565 year=1994, doi="10.1103/PhysRevB.50.1391")
566
567 CALL add_reference(key=becke1988, &
568 authors=s2a("A. D. Becke"), &
569 title="Density-functional exchange-energy approximation with correct asymptotic behavior", &
570 source="Phys. Rev. A", volume="38", pages="3098-3100", &
571 year=1988, doi="10.1103/PhysRevA.38.3098")
572
573 CALL add_reference(key=perdew1996, &
574 authors=s2a("J. P. Perdew", "K. Burke", "M. Ernzerhof"), &
575 title="Generalized gradient approximation made simple", &
576 source="Phys. Rev. Lett.", volume="77", pages="3865-3868", &
577 year=1996, doi="10.1103/PhysRevLett.77.3865")
578
579 CALL add_reference(key=zhang1998, &
580 authors=s2a("Y. K. Zhang", "W. T. Yang"), &
581 title="Comment on Generalized gradient approximation made simple", &
582 source="Phys. Rev. Lett.", volume="80", pages="890-890", &
583 year=1998, doi="10.1103/PhysRevLett.80.890")
584
585 CALL add_reference(key=perdew2008, &
586 authors=s2a("J. P. Perdew", "A. Ruzsinszky", "G. I. Csonka", "O. A. Vydrov", &
587 "G. E. Scuseria", "L. A. Constantin", "X. Zhou", "K. Burke"), &
588 title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
589 source="Phys. Rev. Lett.", volume="100", pages="136406-136409", &
590 year=2008, doi="10.1103/PhysRevLett.100.136406")
591
592 CALL add_reference(key=lee1988, &
593 authors=s2a("C. T. Lee", "W. T. Yang", "R. G. Parr"), &
594 title="Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", &
595 source="Phys. Rev. B", volume="37", pages="785-789", &
596 year=1988, doi="10.1103/PhysRevB.37.785")
597
598 CALL add_reference(key=heyd2004, &
599 authors=s2a("J. Heyd", "G. E. Scuseria"), &
600 title="Assessment and validation of a screened Coulomb hybrid density functional", &
601 source="J. Chem. Phys.", volume="120", pages="7274-7280", &
602 year=2004, doi="10.1063/1.1668634")
603
604 CALL add_reference(key=heyd2003, &
605 authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
606 title="Hybrid functionals based on a screened Coulomb potential", &
607 source="J. Chem. Phys.", volume="118", pages="8207-8215", &
608 year=2003, doi="10.1063/1.1564060")
609
610 CALL add_reference(key=heyd2006, &
611 authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), &
612 title="Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003]", &
613 source="J. Chem. Phys.", volume="124", pages="219906", &
614 year=2006, doi="10.1063/1.2204597")
615
616 CALL add_reference(key=vydrov2006, &
617 authors=s2a("O. A. Vydrov", "J. Heyd", "A. V. Krukau", "G. E. Scuseria"), &
618 title="Importance of short-range versus long-range Hartree-Fock exchange "// &
619 "for the performance of hybrid density functionals", &
620 source="J. Chem. Phys.", volume="125", pages="074106", &
621 year=2006, doi="10.1063/1.2244560")
622
623 CALL add_reference(key=vosko1980, &
624 authors=s2a("S. H. Vosko", "L. Wilk", "M. Nusair"), &
625 title="Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis", &
626 source="Can. J. Phys.", volume="58", pages="1200-1211", &
627 year=1980, doi="10.1139/p80-159")
628
629 CALL add_reference(key=essmann1995, &
630 authors=s2a("U. Essmann", "L. Perera", "M. L. Berkowitz", "T. Darden", &
631 "H. Lee", "L. G. Pedersen"), &
632 title="A smooth particle mesh Ewald method", &
633 source="J. Chem. Phys.", volume="103", pages="8577-8593", &
634 year=1995, doi="10.1063/1.470117")
635
636 CALL add_reference(key=ewald1921, &
637 authors=s2a("P. P. Ewald"), &
638 title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
639 source="Ann. Phys.", volume="369", pages="253-287", &
640 year=1921, doi="10.1002/andp.19213690304")
641
642 CALL add_reference(key=darden1993, &
643 authors=s2a("T. Darden", "D. York", "L. Pedersen"), &
644 title="Particle mesh Ewald: An N log(N) method for Ewald sums in large systems ", &
645 source="J. Chem. Phys.", volume="98", pages="10089-10092", &
646 year=1993, doi="10.1063/1.464397")
647
648 CALL add_reference(key=dudarev1997, &
649 authors=s2a("S. L. Dudarev", "D. N. Manh", "A. P. Sutton"), &
650 title="Effect of Mott-Hubbard correlations on the electronic structure "// &
651 "and structural stability of uranium dioxide", &
652 source="Philos. Mag. B", volume="75", pages="613-628", &
653 year=1997, doi="10.1080/13642819708202343")
654
655 CALL add_reference(key=dudarev1998, &
656 authors=s2a("S. L. Dudarev", "G. A. Botton", "S. Y. Savrasov", "C. J. Humphreys", &
657 "A. P. Sutton"), &
658 title="Electron-energy-loss spectra and the structural stability of "// &
659 "nickel oxide: An LSDA+U study", &
660 source="Phys. Rev. B", volume="57", pages="1505-1509", &
661 year=1998, doi="10.1103/PhysRevB.57.1505")
662
663 CALL add_reference(key=hunt2003, &
664 authors=s2a("P. Hunt", "M. Sprik", "R. Vuilleumier"), &
665 title="Thermal versus electronic broadening in the density of states of liquid water", &
666 source="Chem. Phys. Lett.", volume="376", pages="68-74", &
667 year=2003, doi="10.1016/S0009-2614(03)00954-0")
668
669 CALL add_reference(key=guidon2008, &
670 authors=s2a("M. Guidon", "F. Schiffmann", "J. Hutter", "J. VandeVondele"), &
671 title="Ab initio molecular dynamics using hybrid density functionals", &
672 source="J. Chem. Phys.", volume="128", pages="214104", &
673 year=2008, doi="10.1063/1.2931945")
674
675 CALL add_reference(key=stewart1982, &
676 authors=s2a("J. J. P. Stewart", "P. Csaszar", "P. Pulay"), &
677 title="Fast semi-empirical calculations", &
678 source="J. Comput. Chem.", volume="3", pages="227-228", &
679 year=1982, doi="10.1002/jcc.540030214")
680
681 CALL add_reference(key=tao2003, &
682 authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), &
683 title="Climbing the density functional ladder: Nonempirical meta-generalized "// &
684 "gradient approximation designed for molecules and solids", &
685 source="Phys. Rev. Lett.", volume="91", pages="146401", &
686 year=2003, doi="10.1103/PhysRevLett.91.146401")
687
689 authors=s2a("J. VandeVondele", "M. Iannuzzi", "J. Hutter"), &
690 title="Large scale condensed matter calculations using the Gaussian and "// &
691 "augmented plane waves method", &
692 source="Computer Simulations in Condensed Matter Systems: "// &
693 "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", &
694 year=2006, doi="10.1007/3-540-35273-2_8")
695
696 CALL add_reference(key=grimme2006, &
697 authors=s2a("S. Grimme"), &
698 title="Semiempirical GGA-type density functional constructed with "// &
699 "a long-range dispersion correction", &
700 source="J. Comput. Chem.", volume="27", pages="1787-1799", &
701 year=2006, doi="10.1002/jcc.20495")
702
703 CALL add_reference(key=grimme2010, &
704 authors=s2a("S. Grimme", "J. Antony", "S. Ehrlich", "H. Krieg"), &
705 title="A consistent and accurate ab initio parametrization of density "// &
706 "functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
707 source="J. Chem. Phys.", volume="132", pages="154104", &
708 year=2010, doi="10.1063/1.3382344")
709
710 CALL add_reference(key=grimme2011, &
711 authors=s2a("S. Grimme", "S. Ehrlich", "L. Goerigk"), &
712 title="Effect of the damping function in dispersion corrected density functional theory", &
713 source="J. Comput. Chem.", volume="32", pages="1456", &
714 year=2011, doi="10.1002/jcc.21759")
715
716 CALL add_reference(key=grimme2013, &
717 authors=s2a("S. Grimme"), &
718 title="A simplified Tamm-Dancoff density functional approach for the "// &
719 "electronic excitation spectra of very large molecules", &
720 source="J. Chem. Phys.", volume="138", pages="244104", &
721 year=2013, doi="10.1063/1.4811331")
722
723 CALL add_reference(key=grimme2016, &
724 authors=s2a("S. Grimme", "C. Bannwarth"), &
725 title="Ultra-fast computation of electronic spectra for large systems by "// &
726 "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", &
727 source="J. Chem. Phys.", volume="145", pages="054103", &
728 year=2016, doi="10.1063/1.4959605")
729
730 CALL add_reference(key=grimme2017, &
731 authors=s2a("S. Grimme", "C. Bannwarth", "P. Shushkov"), &
732 title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// &
733 "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// &
734 "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", &
735 source="J. Chem. Theory Comput.", volume="13", pages="1989", &
736 year=2017, doi="10.1021/acs.jctc.7b00118")
737
738 CALL add_reference(key=asgeirsson2017, &
739 authors=s2a("V. Asgeirsson", "C. A. Bauer", "S. Grimme"), &
740 title="Quantum chemical calculation of electron ionization mass spectra "// &
741 "for general organic and inorganic molecules", &
742 source="Chem. Sci.", volume="8", pages="4879-4895", &
743 year=2017, doi="10.1039/C7SC00601B")
744
745 CALL add_reference(key=bannwarth2019, &
746 authors=s2a("C. Bannwarth", "S. Ehlert", "S. Grimme"), &
747 title="GFN2-xTB--An Accurate and Broadly Parametrized Self-Consistent "// &
748 "Tight-Binding Quantum Chemical Method with Multipole Electrostatics "// &
749 "and Density-Dependent Dispersion Contributions", &
750 source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
751 year=2019, doi="10.1021/acs.jctc.8b01176")
752
753 CALL add_reference(key=branduardi2007, &
754 authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
755 title="From A to B in free energy space", &
756 source="J. Chem. Phys.", volume="126", pages="054103", &
757 year=2007, doi="10.1063/1.2432340")
758
759 CALL add_reference(key=schenter2008, &
760 authors=s2a("D. T. Chang", "G. K. Schenter", "B. C. Garrett"), &
761 title="Self-consistent polarization neglect of diatomic differential overlap: "// &
762 "Applications to water clusters", &
763 source="J. Chem. Phys.", volume="128", pages="164111", &
764 year=2008, doi="10.1063/1.2905230")
765
766 CALL add_reference(key=proynov2007, &
767 authors=s2a("E. Proynov", "Z. Gan", "J. Kong"), &
768 title="Analytical representation of the Becke-Roussel exchange functional", &
769 source="Chem. Phys. Lett.", volume="455", pages="103-109", &
770 year=2008, doi="10.1016/j.cplett.2008.02.039")
771
773 authors=s2a("A. D. Becke", "M. R. Roussel"), &
774 title="Exchange holes in inhomogeneous systems: A coordinate-space model", &
775 source="Phys. Rev. A", volume="39", pages="3761-3767", &
776 year=1989, doi="10.1103/PhysRevA.39.3761")
777
778 CALL add_reference(key=becke1997, &
779 authors=s2a("A. D. Becke"), &
780 title="Density-functional thermochemistry . 5. "// &
781 "Systematic optimization of exchange-correlation functionals", &
782 source="J. Chem. Phys.", volume="107", pages="8554-8560", &
783 year=1997, doi="10.1063/1.475007")
784
785 CALL add_reference(key=ricci2003, &
786 authors=s2a("A. Ricci", "G. Ciccotti"), &
787 title="Algorithms for Brownian dynamics", &
788 source="Mol. Phys.", volume="101", pages="1927-1931", &
789 year=2003, doi="10.1080/0026897031000108113")
790
791 CALL add_reference(key=kolafa2004, &
792 authors=s2a("J. Kolafa"), &
793 title="Time-reversible always stable predictor-corrector method for "// &
794 "molecular dynamics of polarizable molecules", &
795 source="J. Comput. Chem.", volume="25", pages="335-342", &
796 year=2004, doi="10.1002/jcc.10385")
797
798 CALL add_reference(key=kuhne2007, &
799 authors=s2a"T. D. Khne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), &
800 title="Efficient and accurate Car-Parrinello-like approach to "// &
801 "Born-Oppenheimer molecular dynamics", &
802 source="Phys. Rev. Lett.", volume="98", pages="066401", &
803 year=2007, doi="10.1103/PhysRevLett.98.066401")
804
805 CALL add_reference(key=rengaraj2020, &
806 authors=s2a("V. Rengaraj", "M. Lass", "C. Plessl", "T. D. Kuhne"), &
807 title="Accurate Sampling with Noisy Forces from Approximate Computing", &
808 source="Computation", volume="8", pages="39", &
809 year=2020, doi="10.3390/computation8020039")
810
811 CALL add_reference(key=kunert2003, &
812 authors=s2a("T. Kunert", "R. Schmidt"), &
813 title="Non-adiabatic quantum molecular dynamics: "// &
814 "General formalism and case study H-2(+) in strong laser fields", &
815 source="Eur. Phys. J. D", volume="25", pages="15-24", &
816 year=2003, doi="10.1140/epjd/e2003-00086-8")
817
818 CALL add_reference(key=ceriotti2009, &
819 authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
820 title="Langevin equation with colored noise for constant-temperature "// &
821 "molecular dynamics simulations", &
822 source="Phys. Rev. Lett.", volume="102", pages="020601", &
823 year=2009, doi="10.1103/PhysRevLett.102.020601")
824
825 CALL add_reference(key=ceriotti2009b, &
826 authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), &
827 title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
828 source="Phys. Rev. Lett.", volume="103", pages="030603", &
829 year=2009, doi="10.1103/PhysRevLett.103.030603")
830
831 CALL add_reference(key=guidon2009, &
832 authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
833 title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// &
834 "Using Gaussian Basis Sets", &
835 source="J. Chem. Theory Comput.", volume="5", pages="3010-3021", &
836 year=2009, doi="10.1021/ct900494g")
837
838 CALL add_reference(key=barducbus2008, &
839 authors=s2a("A. Barducci", "G. Bussi", "M. Parrinello"), &
840 title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
841 source="Phys. Rev. Lett.", volume="100", pages="020603", &
842 year=2008, doi="10.1103/PhysRevLett.100.020603")
843
844 CALL add_reference(key=guidon2010, &
845 authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), &
846 title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
847 source="J. Chem. Theory Comput.", volume="6", pages="2348-2364", &
848 year=2010, doi="10.1021/ct1002225")
849
850 CALL add_reference(key=marques2012, &
851 authors=s2a("M. A. L. Marques", "M. J. T. Oliveira", "T. Burnus"), &
852 title="LIBXC: A library of exchange and correlation functionals for density functional theory", &
853 source="Comput. Phys. Commun.", volume="183", pages="2272-2281", &
854 year=2012, doi="10.1016/j.cpc.2012.05.007")
855
856 CALL add_reference(key=lehtola2018, &
857 authors=s2a("S. Lehtola", "C. Steigemann", "M. J. T. Oliveira", "M. A. L. Marques"), &
858 title="Recent developments in libxc - A comprehensive library of "// &
859 "functionals for density functional theory", &
860 source="SoftwareX", volume="7", pages="1-5", &
861 year=2018, doi="10.1016/j.softx.2017.11.002")
862
863 CALL add_reference(key=jones2011, &
864 authors=s2a("A. Jones", "B. Leimkuhler"), &
865 title="Adaptive stochastic methods for sampling driven molecular systems", &
866 source="J. Chem. Phys.", volume="135", pages="084125", &
867 year=2011, doi="10.1063/1.3626941")
868
869 CALL add_reference(key=bernstein2012, &
870 authors=s2a("N. Bernstein", "C. Varnai", "I. Solt", "S. A. Winfield", &
871 "M. C. Payne", "I. Simon", "M. Fuxreiter", "G. Csanyi"), &
872 title="QM/MM simulation of liquid water with an adaptive quantum region", &
873 source="Phys. Chem. Chem. Phys.", volume="14", pages="646-656", &
874 year=2012, doi="10.1039/c1cp22600b")
875
876 CALL add_reference(key=bernstein2009, &
877 authors=s2a("N. Bernstein", "J. R. Kermode", "G. Csanyi"), &
878 title="Hybrid atomistic simulation methods for materials systems", &
879 source="Rep. Prog. Phys.", volume="72", pages="026501", &
880 year=2009, doi="10.1088/0034-4885/72/2/026501")
881
882 CALL add_reference(key=dick1958, &
883 authors=s2a("B. G. Dick", "A. W. Overhauser"), &
884 title="Theory of the Dielectric Constants of Alkali Halide Crystals", &
885 source="Phys. Rev.", volume="112", pages="90", &
886 year=1958, doi="10.1103/PhysRev.112.90")
887
888 CALL add_reference(key=mitchell1993, &
889 authors=s2a("P. J. Mitchell", "D. Fincham"), &
890 title="Shell model simulations by adiabatic dynamics", &
891 source="J. Phys. Condens. Matter", volume="5", pages="1031", &
892 year=1993, doi="10.1088/0953-8984/5/8/006")
893
894 CALL add_reference(key=devynck2012, &
895 authors=s2a("F. Devynck", "M. Iannuzzi", "M. Krack"), &
896 title="Frenkel pair recombinations in UO2: Importance of explicit "// &
897 "description of polarizability in core-shell molecular dynamics simulations", &
898 source="Phys. Rev. B", volume="85", pages="184103", &
899 year=2012, doi="10.1103/PhysRevB.85.184103")
900
902 authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), &
903 title="Linear Scaling Self-Consistent Field Calculations with "// &
904 "Millions of Atoms in the Condensed Phase", &
905 source="J. Chem. Theory Comput.", volume="8", pages="3565-3573", &
906 year=2012, doi="10.1021/ct200897x")
907
908 CALL add_reference(key=niklasson2003, &
909 authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), &
910 title="Trace resetting density matrix purification in O(N) self-consistent-field theory", &
911 source="J. Chem. Phys.", volume="118", pages="8611-8620", &
912 year=2003, doi="10.1063/1.1559913")
913
914 CALL add_reference(key=shao2003, &
915 authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), &
916 title="Curvy steps for density matrix-based energy minimization: "// &
917 "Application to large-scale self-consistent-field calculations", &
918 source="J. Chem. Phys.", volume="118", pages="6144-6151", &
919 year=2003, doi="10.1063/1.1558476")
920
922 authors=s2a("J. VandeVondele", "U. Rothlisberger"), &
923 title="Canonical adiabatic free energy sampling (CAFES): "// &
924 "A novel method for the exploration of free energy surfaces", &
925 source="J. Phys. Chem. B", volume="106", pages="203-208", &
926 year=2002, doi="10.1021/jp013346k")
927
928 CALL add_reference(key=dion2004, &
929 authors=s2a("M. Dion", "H. Rydberg", "E. Schroder", "D. C. Langreth", "B. I. Lundqvist"), &
930 title="Van der Waals density functional for general geometries", &
931 source="Phys. Rev. Lett.", volume="92", pages="246401", &
932 year=2004, doi="10.1103/PhysRevLett.92.246401")
933
934 CALL add_reference(key=romanperez2009, &
935 authors=s2a("G. Roman-Perez", "J. M. Soler"), &
936 title="Efficient Implementation of a van der Waals Density Functional: "// &
937 "Application to Double-Wall Carbon Nanotubes", &
938 source="Phys. Rev. Lett.", volume="103", pages="096102", &
939 year=2009, doi="10.1103/PhysRevLett.103.096102")
940
941 CALL add_reference(key=delben2012, &
942 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
943 title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
944 "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
945 source="J. Chem. Theory Comput.", volume="8", pages="4177-4188", &
946 year=2012, doi="10.1021/ct300531w")
947
948 CALL add_reference(key=sabatini2013, &
949 authors=s2a("R. Sabatini", "T. Gorni", "S. de Gironcoli"), &
950 title="Nonlocal van der Waals density functional made simple and efficient", &
951 source="Phys. Rev. B", volume="87", pages="041108(R)", &
952 year=2013, doi="10.1103/PhysRevB.87.041108")
953
954 CALL add_reference(key=walewski2014, &
955 authors=s2a("L. Walewski", "H. Forbert", "D. Marx"), &
956 title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", &
957 source="Comput. Phys. Commun.", volume="185", pages="884-899", &
958 year=2014, doi="10.1016/j.cpc.2013.12.011")
959
960 CALL add_reference(key=delben2013, &
961 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
962 title="Electron Correlation in the Condensed Phase from a Resolution of "// &
963 "Identity Approach Based on the Gaussian and Plane Waves Scheme", &
964 source="J. Chem. Theory Comput.", volume="9", pages="2654-2671", &
965 year=2013, doi="10.1021/ct4002202")
966
967 CALL add_reference(key=kikuchi2009, &
968 authors=s2a("Y. Kikuchi", "Y. Imamura", "H. Nakai"), &
969 title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// &
970 "Mulliken-, Grid-, and Conventional Energy Density Analyses", &
971 source="Int. J. Quantum Chem.", volume="109", pages="2464-2473", &
972 year=2009, doi="10.1002/qua.22017")
973
974 CALL add_reference(key=putrino2000, &
975 authors=s2a("A. Putrino", "D. Sebastiani", "M. Parrinello"), &
976 title="Generalized Variational Density Functional Perturbation Theory", &
977 source="J. Chem. Phys.", volume="113", pages="7102-7109", &
978 year=2000, doi="10.1063/1.1312830")
979
980 CALL add_reference(key=tran2013, &
981 authors=s2a("F. Tran", "J. Hutter"), &
982 title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", &
983 source="J. Chem. Phys.", volume="138", pages="204103", &
984 year=2013, doi="10.1063/1.4807332")
985
986 CALL add_reference(key=putrino2002, &
987 authors=s2a("A. Putrino", "M. Parrinello"), &
988 title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
989 source="Phys. Rev. Lett.", volume="88", pages="176401", &
990 year=2002, doi="10.1103/PhysRevLett.88.176401")
991
992 CALL add_reference(key=sebastiani2001, &
993 authors=s2a("D. Sebastiani", "M. Parrinello"), &
994 title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
995 source="J. Phys. Chem. A", volume="105", pages="1951-1958", &
996 year=2001, doi="10.1021/jp002807j")
997
998 CALL add_reference(key=weber2009, &
999 authors=s2a("V. Weber", "M. Iannuzzi", "S. Giani", "J. Hutter", "R. Declerck", "M. Waroduier"), &
1000 title="Magnetic Linear Response Properties Calculations with the "// &
1001 "Gaussian and Augmanted-Plane-Wave Method", &
1002 source="J. Chem. Phys.", volume="131", pages="014106", &
1003 year=2009, doi="10.1063/1.3156803")
1004
1005 CALL add_reference(key=golze2013, &
1006 authors=s2a("D. Golze", "M. Iannuzzi", "M. T. Nguyen", "D. Passerone", "J. Hutter"), &
1007 title="Simulation of Adsorption Processes at Metallic Interfaces: "// &
1008 "An Image Charge Augmented QM/MM Approach", &
1009 source="J. Chem. Theory Comput.", volume="9", pages="5086-5097", &
1010 year=2013, doi="10.1021/ct400698y")
1011
1012 CALL add_reference(key=golze2015, &
1013 authors=s2a("D. Golze", "J. Hutter", "M. Iannuzzi"), &
1014 title="Wetting of water on hexagonal boron nitride@Rh(111): "// &
1015 "a QM/MM model based on atomic charges derived for nano-structured substrates", &
1016 source="Phys. Chem. Chem. Phys.", volume="17", pages="14307-14316", &
1017 year=2015, doi="10.1039/C4CP04638B")
1018
1019 CALL add_reference(key=golze2017a, &
1020 authors=s2a("D. Golze", "N. Benedikter", "M. Iannuzzi", "J. Wilhelm", "J. Hutter"), &
1021 title="Fast evaluation of solid harmonic Gaussian integrals for local "// &
1022 "resolution-of-the-identity methods and range-separated hybrid functionals", &
1023 source="J. Chem. Phys.", volume="146", pages="034105", &
1024 year=2017, doi="10.1063/1.4973510")
1025
1026 CALL add_reference(key=golze2017b, &
1027 authors=s2a("D. Golze", "M. Iannuzzi", "J. Hutter"), &
1028 title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// &
1029 "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", &
1030 source="J. Chem. Theory Comput.", volume="13", pages="2202-2214", &
1031 year=2017, doi="10.1021/acs.jctc.7b00148")
1032
1033 CALL add_reference(key=fattebert2002, &
1034 authors=s2a("J. L. Fattebert", "F. Gygi"), &
1035 title="Density functional theory for efficient ab initio "// &
1036 "molecular dynamics simulations in solution", &
1037 source="J. Comput. Chem.", volume="23", pages="662-666", &
1038 year=2002, doi="10.1002/jcc.10069")
1039
1040 CALL add_reference(key=andreussi2012, &
1041 authors=s2a("O. Andreussi", "I. Dabo", "N. Marzari"), &
1042 title="Revised self-consistent continuum solvation in electronic-structure calculations", &
1043 source="J. Chem. Phys.", volume="136", pages="064102", &
1044 year=2012, doi="10.1063/1.3676407")
1045
1046 CALL add_reference(key=tuckerman1992, &
1047 authors=s2a("M. Tuckerman", "B. J. Berne", "G. J. Martyna"), &
1048 title="Reversible multiple time scale molecular dynamics", &
1049 source="J. Chem. Phys.", volume="97", pages="1990-2001", &
1050 year=1992, doi="10.1063/1.463137")
1051
1052 CALL add_reference(key=goedecker2004, &
1053 authors=s2a("S. Goedecker"), &
1054 title="Minima hopping: An efficient search method for the global minimum of "// &
1055 "the potential energy surface of complex molecular systems", &
1056 source="J. Chem. Phys.", volume="120", pages="9911-9917", &
1057 year=2004, doi="10.1063/1.1724816")
1058
1059 CALL add_reference(key=khaliullin2007, &
1060 authors=s2a("R. Z. Khaliullin", "E. A. Cobar", "R. C. Lochan", &
1061 "A. T. Bell", "M. Head-Gordon"), &
1062 title="Unravelling the origin of intermolecular interactions using "// &
1063 "absolutely localized molecular orbitals", &
1064 source="J. Phys. Chem. A", volume="111", pages="8753-8765", &
1065 year=2007, doi="10.1021/jp073685z")
1066
1067 CALL add_reference(key=khaliullin2008, &
1068 authors=s2a("R. Z. Khaliullin", "A. T. Bell", "M. Head-Gordon"), &
1069 title="Analysis of charge transfer effects in molecular complexes "// &
1070 "based on absolutely localized molecular orbitals", &
1071 source="J. Chem. Phys.", volume="128", pages="184112", &
1072 year=2008, doi="10.1063/1.2912041")
1073
1074 CALL add_reference(key=khaliullin2013, &
1075 authors=s2a("R. Z. Khaliullin", "J. VandeVondele", "J. Hutter"), &
1076 title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
1077 source="J. Chem. Theory Comput.", volume="9", pages="4421-4427", &
1078 year=2013, doi="10.1021/ct400595k")
1079
1080 CALL add_reference(key=hutter2014, &
1081 authors=s2a("J. Hutter", "M. Iannuzzi", "F. Schiffmann", "J. VandeVondele"), &
1082 title="CP2K: atomistic simulations of condensed matter systems", &
1083 source="WIREs Comput Mol Sci.", volume="4", pages="15-25", &
1084 year=2014, doi="10.1002/wcms.1159")
1085
1086 CALL add_reference(key=kantorovich2008, &
1087 authors=s2a("L. Kantorovich"), &
1088 title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", &
1089 source="Phys. Rev. B", volume="78", pages="094304", &
1090 year=2008, doi="10.1103/PhysRevB.78.094304")
1091
1093 authors=s2a("L. Kantorovich", "N. Rompotis"), &
1094 title="Generalized Langevin equation for solids. II. Stochastic boundary "// &
1095 "conditions for nonequilibrium molecular dynamics simulations", &
1096 source="Phys. Rev. B", volume="78", pages="094305", &
1097 year=2008, doi="10.1103/PhysRevB.78.094305")
1098
1099 CALL add_reference(key=niklasson2014, &
1100 authors=s2a("E. Rubensson", "A. Niklasson"), &
1101 title="Interior Eigenvalues from Density Matrix Expansions in "// &
1102 "Quantum Mechanical Molecular Dynamics", &
1103 source="SIAM J. Sci. Comput.", volume="36", pages="B147-B170", &
1104 year=2014, doi="10.1137/130911585")
1105
1106 CALL add_reference(key=borstnik2014, &
1107 authors=s2a("U. Borstnik", "J. VandeVondele", "V. Weber", "J. Hutter"), &
1108 title="Sparse matrix multiplication: The distributed block-compressed sparse row library", &
1109 source="Parallel Comput.", volume="40", pages="47-58", &
1110 year=2014, doi="10.1016/j.parco.2014.03.012")
1111
1112 CALL add_reference(key=rayson2009, &
1113 authors=s2a("M. J. Rayson", "P. R. Briddon"), &
1114 title="Highly efficient method for Kohn-Sham density functional "// &
1115 "calculations of 500-10 000 atom systems", &
1116 source="Phys. Rev. B", volume="80", pages="205104", &
1117 year=2009, doi="10.1103/PhysRevB.80.205104")
1118
1119 CALL add_reference(key=merlot2014, &
1120 authors=s2a("P. Merlot", "R. Izsak", "A. Borgo", &
1121 "T. Kjaergaard", "T. Helgaker", "S. Reine"), &
1122 title="Charge-constrained auxiliary-density-matrix methods for the "// &
1123 "Hartree-Fock exchange contribution", &
1124 source="J. Chem. Phys.", volume="141", pages="094104", &
1125 year=2014, doi="10.1063/1.4894267")
1126
1127 CALL add_reference(key=lin2009, &
1128 authors=s2a("L. Lin", "J. F. Lu", "L. X. Ying", "R. Car", "W. N. E"), &
1129 title="Fast algorithm for extracting the diagonal of the inverse matrix with "// &
1130 "application to the electronic structure analysis of metallic systems", &
1131 source="Commun. Math. Sci.", volume="7", pages="755-777", &
1132 year=2009, doi="10.4310/CMS.2009.v7.n3.a12")
1133
1134 CALL add_reference(key=lin2013, &
1135 authors=s2a("L. Lin", "M. Chen", "C. Yang", "L. He"), &
1136 title="Accelerating atomic orbital-based electronic structure calculation "// &
1137 "via pole expansion and selected inversion", &
1138 source="J. Phys. Condens. Matter", volume="25", pages="295501", &
1139 year=2013, doi="10.1088/0953-8984/25/29/295501")
1140
1141 CALL add_reference(key=delben2015, &
1142 authors=s2a("M. Del Ben", "O. Schuett", "T. Wentz", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1143 title="Enabling simulation at the fifth rung of DFT: "// &
1144 "Large scale RPA calculations with excellent time to solution", &
1145 source="Comput. Phys. Commun.", volume="187", pages="120-129", &
1146 year=2015, doi="10.1016/j.cpc.2014.10.021")
1147
1148 CALL add_reference(key=souza2002, &
1149 authors=s2a("I. Souza", "J. Iniguez", "D. Vanderbilt"), &
1150 title="First-principles approach to insulators in finite electric fields", &
1151 source="Phys. Rev. Lett.", volume="89", pages="117602", &
1152 year=2002, doi="10.1103/PhysRevLett.89.117602")
1153
1154 CALL add_reference(key=umari2002, &
1155 authors=s2a("P. Umari", "A. Pasquarello"), &
1156 title="Ab initio molecular dynamics in a finite homogeneous electric field", &
1157 source="Phys. Rev. Lett.", volume="89", pages="157602", &
1158 year=2002, doi="10.1103/PhysRevLett.89.157602")
1159
1160 CALL add_reference(key=stengel2009, &
1161 authors=s2a("M. Stengel", "N. A. Spaldin", "D. Vanderbilt"), &
1162 title="Ab initio molecular dynamics in a finite homogeneous electric field "// &
1163 "Electric displacement as the fundamental variable in electronic-structure calculations", &
1164 source="Nat. Phys.", volume="5", pages="304-308", &
1165 year=2009, doi="10.1038/NPHYS1185")
1166
1167 CALL add_reference(key=luber2014, &
1168 authors=s2a("S. Luber", "M. Iannuzzi", "J. Hutter"), &
1169 title="Raman spectra from ab initio molecular dynamics and its "// &
1170 "application to liquid S-methyloxirane", &
1171 source="J. Chem. Phys.", volume="141", pages="094503", &
1172 year=2014, doi="10.1063/1.4894425")
1173
1174 CALL add_reference(key=berghold2011, &
1175 authors=s2a("G. Berghold", "M. Parrinello", "J. Hutter"), &
1176 title="Polarized atomic orbitals for linear scaling methods", &
1177 source="J. Chem. Phys.", volume="116", pages="1800-1810", &
1178 year=2002, doi="10.1063/1.1431270")
1179
1180 CALL add_reference(key=delben2015b, &
1181 authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), &
1182 title="Forces and stress in second order Moller-Plesset perturbation theory "// &
1183 "for condensed phase systems within the resolution-of-identity "// &
1184 "Gaussian and plane waves approach", &
1185 source="J. Chem. Phys.", volume="143", pages="102803", &
1186 year=2015, doi="10.1063/1.4919238")
1187
1188 CALL add_reference(key=campana2009, &
1189 authors=s2a("C. Campana", "B. Mussard", "T. K. Woo"), &
1190 title="Electrostatic Potential Derived Atomic Charges for "// &
1191 "Periodic Systems Using a Modified Error Functional", &
1192 source="J. Chem. Theory Comput.", volume="5", pages="2866", &
1193 year=2009, doi="10.1021/ct9003405")
1194
1195 CALL add_reference(key=schiffmann2015, &
1196 authors=s2a("F. Schiffmann", "J. VandeVondele"), &
1197 title="Efficient preconditioning of the electronic structure problem in "// &
1198 "large scale ab initio molecular dynamics simulations", &
1199 source="J. Chem. Phys.", volume="142", pages="244117", &
1200 year=2015, doi="10.1063/1.4922988")
1201
1202 CALL add_reference(key=bruck2014, &
1203 authors=s2a("S. Bruck", "M. Calderara", "M. H. Bani-Hashemian", "J. VandeVondele", "M. Luisier"), &
1204 title="Towards ab-initio simulations of nanowire field-effect transistors", &
1205 source="2014 International Workshop on Computational Electronics (IWCE)", &
1206 year=2014, doi="10.1109/IWCE.2014.6865831")
1207
1208 CALL add_reference(key=rappe1992, &
1209 authors=s2a("A. K. Rappe", "C. J. Casewit", "K. S. Colwell", "W. A. Goddard", "W. M. Skiff"), &
1210 title="UFF, a full periodic table force field for molecular mechanics "// &
1211 "and molecular dynamics simulations", &
1212 source="J. Am. Chem. Soc.", volume="114", pages="10024-10035", &
1213 year=1992, doi="10.1021/ja00051a040")
1214
1215 CALL add_reference(key=monkhorst1976, &
1216 authors=s2a("H. J. Monkhorst", "J. D. Pack"), &
1217 title="Special points for Brillouin-zone integrations", &
1218 source="Phys. Rev. B", volume="13", pages="5188-5192", &
1219 year=1976, doi="10.1103/PhysRevB.13.5188")
1220
1221 CALL add_reference(key=macdonald1978, &
1222 authors=s2a("A. H. MacDonald"), &
1223 title="Comment on special points for Brillouin-zone integrations", &
1224 source="Phys. Rev. B", volume="18", pages="5897-5899", &
1225 year=1978, doi="10.1103/PhysRevB.18.5897")
1226
1227 CALL add_reference(key=gilbert2008, &
1228 authors=s2a("A. T. B. Gilbert", "N. A. Besley", "P. M. W. Gill"), &
1229 title="Self-consistent field calculations of excited states using the "// &
1230 "maximum overlap method (MOM)", &
1231 source="J. Phys. Chem. A", volume="112", pages="13164-13171", &
1232 year=2008, doi="10.1021/jp801738f")
1233
1234 CALL add_reference(key=barca2018, &
1235 authors=s2a("G. M. J. Barca", "A. T. B. Gilbert", "P. M. W. Gill"), &
1236 title="Simple models for difficult electronic excitations", &
1237 source="J. Chem. Theory Comput.", volume="14", pages="1501-1509", &
1238 year=2018, doi="10.1021/acs.jctc.7b00994")
1239
1240 CALL add_reference(key=schonherr2014, &
1241 authors=s2a("M. Schonherr", "B. Slater", "J. Hutter", "J. VandeVondele"), &
1242 title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// &
1243 "and an Assessment of Density Functional Theory", &
1244 source="J. Phys. Chem. B", volume="118", pages="590-596", &
1245 year=2014, doi="10.1021/jp4103355")
1246
1247 CALL add_reference(key=ceriotti2014, &
1248 authors=s2a("M. Ceriotti", "J. More", "D. E. Manolopoulos"), &
1249 title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", &
1250 source="Comput. Phys. Commun.", volume="185", pages="1019-1026", &
1251 year=2014, doi="10.1016/j.cpc.2013.10.027")
1252
1254 authors=s2a("M. H. Bani-Hashemian", "S. Bruck", "M. Luisier", "J. VandeVondele"), &
1255 title="A generalized Poisson solver for first-principles device simulations", &
1256 source="J. Chem. Phys.", volume="144", pages="044113", &
1257 year=2016, doi="10.1063/1.4940796")
1258
1259 CALL add_reference(key=kapil2016, &
1260 authors=s2a("V. Kapil", "J. VandeVondele", "M. Ceriotti"), &
1261 title="Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps "// &
1262 "in real and imaginary time: Using density functional theory to accelerate wavefunction methods", &
1263 source="J. Chem. Phys.", volume="144", pages="054111", &
1264 year=2016, doi="10.1063/1.4941091")
1265
1266 CALL add_reference(key=heinzmann1976, &
1267 authors=s2a("R. Heinzmann", "R. Ahlrichs"), &
1268 title="Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
1269 source="Theoret. Chim. Acta", volume="42", pages="33-45", &
1270 year=1976, doi="10.1007/BF00548289")
1271
1272 CALL add_reference(key=ehrhardt1985, &
1273 authors=s2a("C. Ehrhardt", "R. Ahlrichs"), &
1274 title="Population analysis based on occupation numbers II. Relationship between shared "// &
1275 "electron numbers and bond energies and characterization of hypervalent contributions", &
1276 source="Theoret. Chim. Acta", volume="68", pages="231-245", &
1277 year=1985, doi="10.1007/BF00526774")
1278
1279 CALL add_reference(key=rybkin2016, &
1280 authors=s2a("V. V. Rybkin", "J. VandeVondele"), &
1281 title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// &
1282 "From Molecular Radicals to F-Centers in Solids", &
1283 source="J. Chem. Theory Comput.", volume="12", pages="2214-2223", &
1284 year=2016, doi="10.1021/acs.jctc.6b00015")
1285
1286 CALL add_reference(key=west2006, &
1287 authors=s2a("D. West", "S. K. Estreicher"), &
1288 title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// &
1289 " Hydrogen-Related Modes in Si", &
1290 source="Phys. Rev. Lett.", volume="96", pages="115504", &
1291 year=2006, doi="10.1103/PhysRevLett.96.115504")
1292
1293 CALL add_reference(key=bates2013, &
1294 authors=s2a("J. E. Bates"), &
1295 title="Communication: Random phase approximation renormalized many-body perturbation theory", &
1296 source="J. Chem. Phys.", volume="139", pages="171103", &
1297 year=2013, doi="10.1063/1.4827254")
1298
1299 CALL add_reference(key=andermatt2016, &
1300 authors=s2a("S. Andermatt", "J. Cha", "F. Schiffmann", "J. VandeVondele"), &
1301 title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// &
1302 "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", &
1303 source="J. Chem. Theory Comput.", volume="12", pages="3214-3227", &
1304 year=2016, doi="10.1021/acs.jctc.6b00398")
1305
1306 CALL add_reference(key=zhu2016, &
1307 authors=s2a("L. Zhu", "M. Amsler", "T. Fuhrer", "B. Schaefer", "S. Faraji", "S. Rostami", &
1308 "S. A. Ghasemi", "A. Sadeghi", "M. Grauzinyte", "C. Wolverton", "S. Goedecker"), &
1309 title="A fingerprint based metric for measuring similarities of crystalline structures", &
1310 source="J. Chem. Phys.", volume="144", pages="034203", &
1311 year=2016, doi="10.1063/1.4940026")
1312
1313 CALL add_reference(key=schuett2016, &
1314 authors=s2a("O. Schuett", "P. Messmer", "J. Hutter", "J. VandeVondele"), &
1315 title="GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
1316 source="Electronic Structure Calculations on Graphics Processing Units", pages="173-190", &
1317 year=2016, doi="10.1002/9781118670712.ch8")
1318
1319 CALL add_reference(key=schran2020a, &
1320 authors=s2a("C. Schran", "J. Behler", "D. Marx"), &
1321 title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// &
1322 "Protonated Water Clusters as Testing Ground", &
1323 source="J. Chem. Theory Comput.", volume="16", pages="88-99", &
1324 year=2020, doi="10.1021/acs.jctc.9b00805")
1325
1326 CALL add_reference(key=schran2020b, &
1327 authors=s2a("C. Schran", "K. Brezina", "O. Marsalek"), &
1328 title="Committee neural network potentials control generalization errors and enable active learning", &
1329 source="J. Chem. Phys.", volume="153", pages="104105", &
1330 year=2020, doi="10.1063/5.0016004")
1331
1332 CALL add_reference(key=behler2007, &
1333 authors=s2a("J. Behler", "M. Parrinello"), &
1334 title="Generalized neural-network representation of high-dimensional potential-energy surfaces", &
1335 source="Phys. Rev. Lett.", volume="98", pages="146401", &
1336 year=2007, doi="10.1103/PhysRevLett.98.146401")
1337
1338 CALL add_reference(key=behler2011, &
1339 authors=s2a("J. Behler"), &
1340 title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", &
1341 source="J. Chem. Phys.", volume="134", pages="074106", &
1342 year=2011, doi="10.1063/1.3553717")
1343
1344 CALL add_reference(key=lu2004, &
1345 authors=s2a("W. C. Lu", "C. Z. Wang", "M. W. Schmidt", "L. Bytautas", "K. M. Ho", "K. Ruedenberg"), &
1346 title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// &
1347 "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
1348 source="J. Chem. Phys.", volume="120", pages="2629-2637", &
1349 year=2004, doi="10.1063/1.1638731")
1350
1351 CALL add_reference(key=migliore2009, &
1352 authors=s2a("A. Migliore"), &
1353 title="Full-electron calculation of effective electronic couplings and excitation energies of charge "// &
1354 "transfer states: Application to hole transfer in DNA stacks ", &
1355 source="J. Chem. Phys.", volume="131", pages="114113", &
1356 year=2009, doi="10.1063/1.3232007")
1357
1358 CALL add_reference(key=mavros2015, &
1359 authors=s2a("M. G. Mavros", "T. Van Voorhis"), &
1360 title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
1361 source="J. Chem. Phys.", volume="143", pages="231102", &
1362 year=2015, doi="10.1063/1.4938103")
1363
1364 CALL add_reference(key=becke1988b, &
1365 authors=s2a("A. D. Becke"), &
1366 title="A multicenter numerical integration scheme for polyatomic molecules", &
1367 source="J. Chem. Phys.", volume="88", pages="2547-2553", &
1368 year=1988, doi="10.1063/1.454033")
1369
1370 CALL add_reference(key=holmberg2017, &
1371 authors=s2a("N. Holmberg", "K. Laasonen"), &
1372 title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// &
1373 "Condensed Phase Electron Transfer Reactions", &
1374 source="J. Chem. Theory Comput.", volume="13", pages="587-601", &
1375 year=2017, doi="10.1021/acs.jctc.6b01085")
1376
1377 CALL add_reference(key=marek2014, &
1378 authors=s2a("A. Marek", "V. Blum", "R. Johanni", "V. Havu", "B. Lang", &
1379 "T. Auckenthaler", "A. Heinecke", "H. Bungartz", "H. Lederer"), &
1380 title="The ELPA library: scalable parallel eigenvalue solutions for "// &
1381 "electronic structure theory and computational science", &
1382 source="J. Phys. Condens. Matter", volume="26", pages="213201", &
1383 year=2014, doi="10.1088/0953-8984/26/21/213201")
1384
1385 CALL add_reference(key=vanvoorhis2015, &
1386 authors=s2a("T. VanVoorhis", "M. Welborn", "J. Chen", "L. Wang"), &
1387 title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", &
1388 source="J. Comput. Chem.", volume="36", pages="934-939", &
1389 year=2015, doi="10.1002/jcc.23887")
1390
1391 CALL add_reference(key=stoychev2016, &
1392 authors=s2a("G. L. Stoychev", "A. A. Auer", "F. Neese"), &
1393 title="Automatic Generation of Auxiliary Basis Sets", &
1394 source="J. Chem. Theory Comput.", volume="13", pages="554-562", &
1395 year=2017, doi="10.1021/acs.jctc.6b01041")
1396
1397 CALL add_reference(key=kondov2007, &
1398 authors=s2a("I. Kondov", "M. Cizek", "C. Benesch", "H. Wang", "M. Thoss"), &
1399 title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// &
1400 "First-principles description and application to coumarin 343-TiO2", &
1401 source="J. Phys. Chem. C", volume="111", pages="11970-11981", &
1402 year=2007, doi="10.1021/jp072217m")
1403
1404 CALL add_reference(key=futera2017, &
1405 authors=s2a("Z. Futera", "J. Blumberger"), &
1406 title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// &
1407 "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", &
1408 source="J. Phys. Chem. C", volume="121", pages="19677-19689", &
1409 year=2017, doi="10.1021/acs.jpcc.7b06566")
1410
1411 CALL add_reference(key=bailey2006, &
1412 authors=s2a("A. R. Rocha", "V. M. Garcia-Suarez", "S. Bailey", "C. Lambert", "J. Ferrer", "S. Sanvito"), &
1413 title="Spin and molecular electronics in atomically generated orbital landscapes", &
1414 source="Phys. Rev. B", volume="73", pages="085414", &
1415 year=2006, doi="10.1103/PhysRevB.73.085414")
1416
1417 CALL add_reference(key=papior2017, &
1418 authors=s2a("N. Papior", "N. Lorente", "T. Frederiksen", "A. Garcia", "M. Brandbyge"), &
1419 title="Improvements on non-equilibrium and transport Green function techniques", &
1420 source="Comput. Phys. Commun.", volume="212", pages="8-24", &
1421 year=2017, doi="10.1016/j.cpc.2016.09.022")
1422
1423 CALL add_reference(key=brieuc2016, &
1424 authors=s2a("F. Brieuc", "H. Dammak", "M. Hayoun"), &
1425 title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", &
1426 source="J. Chem. Theory Comput.", volume="12", pages="1351-1359", &
1427 year=2016, doi="10.1021/acs.jctc.5b01146")
1428
1429 CALL add_reference(key=huang2011, &
1430 authors=s2a("C. Huang", "M. Pavone", "E. A. Carter"), &
1431 title="Quantum mechanical embedding theory based on a unique embedding potential", &
1432 source="J. Chem. Phys.", volume="134", pages="154110", &
1433 year=2011, doi="10.1063/1.3577516")
1434
1436 authors=s2a("T. Heaton-Burgess", "F. A. Bulat", "W. T. Yang"), &
1437 title="Optimized effective potentials in finite basis sets", &
1438 source="Phys. Rev. Lett.", volume="98", pages="256401", &
1439 year=2007, doi="10.1103/PhysRevLett.98.256401")
1440
1441 CALL add_reference(key=scheiber2018, &
1442 authors=s2a("H. Scheiber", "Y. Shi", "R. Z. Khaliullin"), &
1443 title="Compact orbitals enable low-cost linear-scaling ab initio "// &
1444 "molecular dynamics for weakly-interacting systems", &
1445 source="J. Chem. Phys.", volume="148", pages="231103", &
1446 year=2018, doi="10.1063/1.5029939")
1447
1448 CALL add_reference(key=schuett2018, &
1449 authors=s2a("O. Schuett", "J. VandeVondele"), &
1450 title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// &
1451 "Density Functional Theory Simulation", &
1452 source="J. Chem. Theory Comput.", volume="14", pages="4168-4175", &
1453 year=2018, doi="10.1021/acs.jctc.8b00378")
1454
1455 CALL add_reference(key=holmberg2018, &
1456 authors=s2a("N. Holmberg", "K. Laasonen"), &
1457 title="Diabatic model for electrochemical hydrogen evolution based on "// &
1458 "constrained DFT configuration interaction", &
1459 source="J. Chem. Phys.", volume="149", pages="104702", &
1460 year=2018, doi="10.1063/1.5038959")
1461
1462 CALL add_reference(key=togo2018, &
1463 authors=s2a("A. Togo", "I. Tanaka"), &
1464 title="Spglib : a software library for crystal symmetry search", &
1465 source="arXiv", pages="1808.01590", &
1466 year=2018)
1467
1468 CALL add_reference(key=staub2019, &
1469 authors=s2a("R. Staub", "M. Iannuzzi", "R. Z. Khaliullin", "S. N. Steinmann"), &
1470 title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// &
1471 "by Block Localized Wave Functions", &
1472 source="J. Chem. Theory Comput.", volume="15", pages="265-275", &
1473 year=2019, doi="10.1021/acs.jctc.8b00957")
1474
1475 CALL add_reference(key=clabaut2020, &
1476 authors=s2a("P. Clabaut", "P. Fleurat-Lessard", "C. Michel", "S. N. Steinmann"), &
1477 title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", &
1478 source="J. Chem. Theory Comput.", volume="16", pages="4565-4578", &
1479 year=2020, doi="10.1021/acs.jctc.0c00091")
1480
1481 CALL add_reference(key=clabaut2021, &
1482 authors=s2a("P. Clabaut"), &
1483 title="Solvation and adsorptions at the solid/water interface: Developments and applications", &
1484 source=é"Ph.D. thesis at Universit de Lyon", &
1485 year=2021)
1486
1487 CALL add_reference(key=richters2018, &
1488 authors=s2a("D. Richters", "M. Lass", "A. Walther", "C. Plessl", "T. D. Kuehne"), &
1489 title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// &
1490 "Symmetric Positive Definite Matrices", &
1491 source="Commun. Comput. Phys.", volume="25", pages="564-585", &
1492 year=2018, doi="10.4208/cicp.OA-2018-0053")
1493
1494 CALL add_reference(key=kruse2012, &
1495 authors=s2a("H. Kruse", "S. Grimme"), &
1496 title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// &
1497 "in Hartree-Fock and density functional theory calculations for large systems", &
1498 source="J. Chem. Phys.", volume="136", pages="154101", &
1499 year=2012, doi="10.1063/1.3700154")
1500
1501 CALL add_reference(key=ren2011, &
1502 authors=s2a("X. Ren", "A. Tkatchenko", "P. Rinke", "M. Scheffler"), &
1503 title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// &
1504 "The Importance of Single Excitations", &
1505 source="Phys. Rev. Lett.", volume="106", pages="153003", &
1506 year=2011, doi="10.1103/PhysRevLett.106.153003")
1507
1508 CALL add_reference(key=ren2013, &
1509 authors=s2a("X. Ren", "P. Rinke", "G. Scuseria", "M. Scheffler"), &
1510 title="Renormalized second-order perturbation theory for the electron correlation energy: "// &
1511 "Concept, implementation, and benchmarks", &
1512 source="Phys. Rev. B", volume="88", pages="035120", &
1513 year=2013, doi="10.1103/PhysRevB.88.035120")
1514
1515 CALL add_reference(key=martin2003, &
1516 authors=s2a("R. L. Martin"), &
1517 title="Natural transition orbitals", &
1518 source="J. Chem. Phys.", volume="118", pages="4775-4777", &
1519 year=2003, doi="10.1063/1.1558471")
1520
1521 CALL add_reference(key=cohen2000, &
1522 authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), &
1523 title="Total energy density as an interpretative tool", &
1524 source="J. Chem. Phys.", volume="113", pages="2990", &
1525 year=2000, doi="10.1063/1.1286805")
1526
1527 CALL add_reference(key=rogers2002, &
1528 authors=s2a("C. L. Rogers", "A. M. Rappe"), &
1529 title="Geometric formulation of quantum stress fields", &
1530 source="Phys. Rev. B", volume="65", pages="224117", &
1531 year=2002, doi="10.1103/PhysRevB.65.224117")
1532
1533 CALL add_reference(key=filippetti2000, &
1534 authors=s2a("A. Filippetti", "V. Fiorentini"), &
1535 title="Theory and applications of the stress density", &
1536 source="Phys. Rev. B", volume="61", pages="8433", &
1537 year=2000, doi="10.1103/PhysRevB.61.8433")
1538
1539 CALL add_reference(key=limpanuparb2011, &
1540 authors=s2a("T. Limpanuparb", "P. M. W. Gill"), &
1541 title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", &
1542 source="J. Chem. Theory Comput.", volume="7", pages="2353-2357", &
1543 year=2011, doi="10.1021/ct200305n")
1544
1545 CALL add_reference(key=yin2017, &
1546 authors=s2a("W. Yin", "M. Krack", "X. Li", "L. Chen", "L. Liu"), &
1547 title="Periodic continuum solvation model integrated with "// &
1548 "first-principles calculations for solid surfaces", &
1549 source="Prog. Nat. Sci.", volume="27", pages="283-288", &
1550 year=2017, doi="10.1016/j.pnsc.2017.03.003")
1551
1552 CALL add_reference(key=goerigk2017, &
1553 authors=s2a("L. Goerigk", "A. Hansen", "C. Bauer", &
1554 "S. Ehrlich", "A. Najibi", "S. Grimme"), &
1555 title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// &
1556 "general main group thermochemistry, kinetics and noncovalent interactions", &
1557 source="Phys. Chem. Chem. Phys.", volume="19", pages="32184-32215", &
1558 year=2017, doi="10.1039/C7CP04913G")
1559
1560 CALL add_reference(key=wilhelm2016a, &
1561 authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), &
1562 title="GW in the Gaussian and plane waves scheme with application to linear acenes", &
1563 source="J. Chem. Theory Comput.", volume="12", pages="3623-3635", &
1564 year=2016, doi="10.1021/acs.jctc.6b00380")
1565
1566 CALL add_reference(key=wilhelm2016b, &
1567 authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), &
1568 title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", &
1569 source="J. Chem. Theory Comput.", volume="12", pages="5851-5859", &
1570 year=2016, doi="10.1021/acs.jctc.6b00840")
1571
1572 CALL add_reference(key=wilhelm2017, &
1573 authors=s2a("J. Wilhelm", "J. Hutter"), &
1574 title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
1575 source="Phys. Rev. B", volume="95", pages="235123", &
1576 year=2017, doi="10.1103/PhysRevB.95.235123")
1577
1578 CALL add_reference(key=wilhelm2018, &
1579 authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), &
1580 title="Toward GW calculations on thousands of atoms", &
1581 source="J. Phys. Chem. Lett.", volume="9", pages="306-312", &
1582 year=2018, doi="10.1021/acs.jpclett.7b02740")
1583
1584 CALL add_reference(key=wilhelm2021, &
1585 authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), &
1586 title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
1587 source="J. Chem. Theory Comput.", volume="9", pages="1662-1677", &
1588 year=2021, doi="10.1021/acs.jctc.0c01282")
1589
1590 CALL add_reference(key=lass2018, &
1591 authors=s2a("M. Lass", "S. Mohr", "H. Wiebeler", "T. D. Kuehne", "C. Plessl"), &
1592 title="A Massively Parallel Algorithm for the Approximate Calculation of "// &
1593 "Inverse P-Th Roots of Large Sparse Matrices", &
1594 source="Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference", &
1595 year=2018, doi="10.1145/3218176.3218231")
1596
1597 CALL add_reference(key=cp2kqs2020, &
1598 authors=s2a("T. D. Kuehne", "M. Iannuzzi", "M. Del Ben", "V. V. Rybkin", &
1599 "P. Seewald", "F. Stein", "T. Laino", "R. Z. Khaliullin", &
1600 "O. Schuett", "F. Schiffmann", "D. Golze", "J. Wilhelm", &
1601 "S. Chulkov", "M. H. Bani-Hashemian", "V. Weber", &
1602 "U. Borstnik", "M. Taillefumier", "A. S. Jakobovits", &
1603 "A. Lazzaro", "H. Pabst", "T. Mueller", "R. Schade", "M. Guidon", &
1604 "S. Andermatt", "N. Holmberg", "G. K. Schenter", "A. Hehn", &
1605 "A. Bussy", "F. Belleflamme", "G. Tabacchi", "A. Gloess", &
1606 "M. Lass", "I. Bethune", "C. J. Mundy", "C. Plessl", &
1607 "M. Watkins", "J. VandeVondele", "M. Krack", "J. Hutter"), &
1608 title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// &
1609 "Efficient and accurate electronic structure calculations", &
1610 source="J. Chem. Phys.", volume="152", pages="194103", &
1611 year=2020, doi="10.1063/5.0007045")
1612
1613 CALL add_reference(key=rycroft2009, &
1614 authors=s2a("C. H. Rycroft"), &
1615 title="VORO++: A three-dimensional Voronoi cell library in C++", &
1616 source="Chaos", volume="19", pages="041111", &
1617 year=2009, doi="10.1063/1.3215722")
1618
1619 CALL add_reference(key=thomas2015, &
1620 authors=s2a("M. Thomas", "M. Brehm", "B. Kirchner"), &
1621 title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", &
1622 source="Phys. Chem. Chem. Phys.", volume="17", pages="3207-3213", &
1623 year=2015, doi="10.1039/C4CP05272B")
1624
1625 CALL add_reference(key=brehm2018, &
1626 authors=s2a("M. Brehm", "M. Thomas"), &
1627 title="An Efficient Lossless Compression Algorithm for Trajectories of "// &
1628 "Atom Positions and Volumetric Data", &
1629 source="J. Chem. Inf. Model.", volume="58", pages="2092-2107", &
1630 year=2018, doi="10.1021/acs.jcim.8b00501")
1631
1632 CALL add_reference(key=brehm2020, &
1633 authors=s2a("M. Brehm", "M. Thomas", "S. Gehrke", "B. Kirchner"), &
1634 title="TRAVIS - A free analyzer for trajectories from molecular simulation", &
1635 source="J. Chem. Phys.", volume="152", pages="164105", &
1636 year=2020, doi="10.1063/5.0005078")
1637
1638 CALL add_reference(key=shigeta2001, &
1639 authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), &
1640 title=–"Electron propagator calculations with KohnSham reference states", &
1641 source="Int. J. Quantum Chem.", volume="85", pages="411-420", &
1642 year=2001, doi="10.1002/qua.1543")
1643
1644 CALL add_reference(key=bussy2021a, &
1645 authors=s2a("A. Bussy", "J. Hutter"), &
1646 title="Efficient and low-scaling linear-response time-dependent density "// &
1647 "functional theory implementation for core-level spectroscopy of large and periodic systems", &
1648 source="Phys. Chem. Chem. Phys.", volume="23", pages="4736-4746", &
1649 year=2021, doi="10.1039/D0CP06164F")
1650
1651 CALL add_reference(key=bussy2021b, &
1652 authors=s2a("A. Bussy", "J. Hutter"), &
1653 title="First-principles correction scheme for linear-response time-dependent density "// &
1654 "functional theory calculations of core electronic states", &
1655 source="J. Chem. Phys.", volume="155", pages="034108", &
1656 year=2021, doi="10.1063/5.0058124")
1657
1658 CALL add_reference(key=bussy2023, &
1659 authors=s2a("A. Bussy", "O. Schuett", "J. Hutter"), &
1660 title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// &
1661 "low-scaling correlated wave function methods in the CP2K software package: "// &
1662 "A massively parallel and GPU accelerated implementation.", &
1663 source="J. Chem. Phys.", volume="158", pages="164109", &
1664 year=2023, doi="10.1063/5.0144493")
1665
1666 CALL add_reference(key=bussy2024, &
1667 authors=s2a("A. Bussy", "J. Hutter"), &
1668 title=–"Efficient periodic resolution-of-the-identity HartreeFock exchange "// &
1669 "method with k-point sampling and Gaussian basis sets", &
1670 source="J. Chem. Phys.", volume="160", pages="064116", &
1671 year=2024, doi="10.1063/5.0189659")
1672
1673 CALL add_reference(key=heinecke2016, &
1674 authors=s2a("A. Heinecke", "G. Henry", "M. Hutchinson", "H. Pabst"), &
1675 title="LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation", &
1676 source="Proceedings of Intl. Supercomputing Conference", pages="981-991", &
1677 year=2016, doi="10.1109/SC.2016.83")
1678
1679 CALL add_reference(key=brehm2021, &
1680 authors=s2a("M. Brehm", "M. Thomas"), &
1681 title="Optimized Atomic Partial Charges and Radii Defined by "// &
1682 "Radical Voronoi Tessellation of Bulk Phase Simulations", &
1683 source="Molecules", volume="26", pages="1875", &
1684 year=2021, doi="10.3390/molecules26071875")
1685
1686 CALL add_reference(key=ditler2021, &
1687 authors=s2a("E. Ditler", "C. Kumar", "S. Luber"), &
1688 title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
1689 "and materials using the Gaussian and plane waves approach", &
1690 source="J. Chem. Phys.", volume="154", pages="104121", &
1691 year=2021, doi="10.1063/5.0041056")
1692
1693 CALL add_reference(key=ditler2022, &
1694 authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
1695 title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
1696 "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
1697 source="J. Chem. Theory Comput.", volume="18", pages="2448-2461", &
1698 year=2022, doi="10.1021/acs.jctc.2c00006")
1699
1700 CALL add_reference(key=mattiat2019, &
1701 authors=s2a("J. Mattiat", "S. Luber"), &
1702 title="Vibrational (resonance) Raman optical activity with "// &
1703 "real time time dependent density functional theory", &
1704 source="J. Chem. Phys.", volume="151", pages="234110", &
1705 year=2019, doi="10.1063/1.5132294")
1706
1707 CALL add_reference(key=mattiat2022, &
1708 authors=s2a("J. Mattiat", "S. Luber"), &
1709 title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
1710 "Absorption and Electric Circular Dichroism Spectra with "// &
1711 "Real-Time Time-Dependent Density Functional Theory", &
1712 source="J. Chem. Theory Comput.", volume="18", pages="5513-5526", &
1713 year=2022, doi="10.1021/acs.jctc.2c00644")
1714
1715 CALL add_reference(key=belleflamme2023, &
1716 authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), &
1717 title="A variational formulation of the Harris functional as a correction to "// &
1718"approximate KohnSham density functional theory", &
1719 source="J. Chem. Phys.", volume="158", pages="054111", &
1720 year=2023, doi="10.1063/5.0122671")
1721
1722 CALL add_reference(key=knizia2013, &
1723 authors=s2a("G. Knizia"), &
1724 title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", &
1725 source="J. Chem. Theory Comput.", volume="9", pages="4834-4843", &
1726 year=2013, doi="10.1021/ct400687b")
1727
1728 CALL add_reference(key=musaelian2023, &
1729 authors=s2a("A. Musaelian", "S. Batzner", "A. Johansson", &
1730 "L. Sun", "C. J. Owen", "M. Kornbluth", "B. Kozinsky"), &
1731 title="Learning local equivariant representations for large-scale atomistic dynamics", &
1732 source="Nat. Commun.", volume="14", pages="579", &
1733 year=2023, doi="10.1038/s41467-023-36329-y")
1734
1735 CALL add_reference(key=eriksen2020, &
1736 authors=s2a("J. J. Eriksen"), &
1737 title="Mean-Field density matrix decompositions", &
1738 source="J. Chem. Phys.", volume="153", pages="214109", &
1739 year=2020, doi="10.1063/5.0030764")
1740
1741 CALL add_reference(key=graml2024, &
1742 authors=s2a("M. Graml", "K. Zollner", &
1743 óé"D. Hernangmez-Prez", "P. E. Faria Junior", "J. Wilhelm"), &
1744 title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
1745 source="J. Chem. Theory Comput.", volume="20", pages="2202-2208", &
1746 year=2024, doi="10.1021/acs.jctc.3c01230")
1747
1748 CALL add_reference(key=wang2018, &
1749 authors=s2a("H. Wang", "L. Zhang", "J. Han", "W. E"), &
1750 title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
1751 "Representation and Molecular Dynamics", &
1752 source="Comput. Phys. Commun.", volume="228", pages=" 178-184", &
1753 year=2018, doi="10.1016/j.cpc.2018.03.016")
1754
1755 CALL add_reference(key=zeng2023, &
1756 authors=s2a("J. Zeng", "D. Zhang", "D. Lu", "P. Mo", "Z. Li", &
1757 "Y. Chen", "M. Rynik", "L. Huang", "Z. Li", "S. Shi", &
1758 "Y. Wang", "H. Ye", "P. Tuo", "J. Yang", "Y. Ding", &
1759 "Y. Li", "D. Tisi", "Q. Zeng", "H. Bao", "Y. Xia", &
1760 "J. Huang", "K. Muraoka", "Y. Wang", "J. Chang", "F. Yuan", &
1761 "S. L. Bore", "C. Cai", "Y. Lin", "B. Wang", "J. Xu", &
1762 "J. Zhu", "C. Luo", "Y. Zhang", "R. E. A. Goodall", &
1763 "W. Liang", "A. K. Singh", "S. Yao", "J. Zhang", &
1764 "R. Wentzcovitch", "J. Han", "J. Liu", "W. Jia", "D. M. York", &
1765 "W. E", "R. Car", "L. Zhang", "H. Wang"), &
1766 title="DeePMD-kit v2: A software package for deep potential models", &
1767 source="J. Chem. Phys.", volume="159", pages="054801", &
1768 year=2023, doi="10.1063/5.0155600")
1769
1770 CALL add_reference(key=solca2024, &
1771 authors=s2a"R. Solc", "M. Simberg", "R. Meli", &
1772 "A. Invernizzi", "A. Reverdell", "J. Biddiscombe"), &
1773 title="DLA-Future: A Task-Based Linear Algebra Library "// &
1774  "Which Provides aGPU-Enabled Distributed Eigensolver", &
1775 source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
1776 year=2024, doi="10.1007/978-3-031-61763-8_13")
1777
1778 CALL add_reference(key=caldeweyher2017, &
1779 authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), &
1780 title="Extension of the D3 dispersion coefficient model", &
1781 source="J. Chem. Phys.", volume="147", pages="034112", &
1782 year=2017, doi="10.1063/1.4993215")
1783
1784 CALL add_reference(key=caldeweyher2019, &
1785 authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", &
1786 "S. Spicher", "C. Bannwarth", "S. Grimme"), &
1787 title="A generally applicable atomic-charge dependent London dispersion correction", &
1788 source="J. Chem. Phys.", volume="150", pages="154122", &
1789 year=2019, doi="10.1063/1.5090222")
1790
1791 CALL add_reference(key=caldeweyher2020, &
1792 authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
1793 title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
1794 source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
1795 year=2020, doi="10.1039/d0cp00502a")
1796
1797 CALL add_reference(key=freeman1977, &
1798 authors=s2a("D. L. Freeman"), &
1799 title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
1800 source="Phys. Rev. B", volume="15", pages="5512", &
1801 year=1977, doi="10.1103/PhysRevB.15.5512")
1802
1803 CALL add_reference(key=gruneis2009, &
1804 authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", &
1805 "L. Schimka", "G. Kresse"), &
1806 title="Making the random phase approximation to electronic correlation accurate", &
1807 source="J. Chem. Phys.", volume="131", pages="154115", &
1808 year=2009, doi="10.1063/1.3250347")
1809
1810 CALL add_reference(key=stein2022, &
1811 authors=s2a("F. Stein", "J. Hutter"), &
1812 title="Double-hybrid density functionals for the condensed phase: "// &
1813 "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
1814 source="J. Chem. Phys.", volume="156", pages="024120", &
1815 year=2022, doi="10.1063/5.0082327")
1816
1817 CALL add_reference(key=stein2024, &
1818 authors=s2a("F. Stein", "J. Hutter"), &
1819 title="Massively parallel implementation of gradients within the random phase approximation: "// &
1820 "Application to the polymorphs of benzene", &
1821 source="J. Chem. Phys.", volume="160", pages="024120", &
1822 year=2024, doi="10.1063/5.0180704")
1823
1824 CALL add_reference(key=blase2018, &
1825 authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
1826 title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
1827 source="Chem. Soc. Rev.", volume="47", pages="1022-1043", &
1828 year=2018, doi="10.1039/c7cs00049a")
1829
1830 CALL add_reference(key=blase2020, &
1831 authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), &
1832 title=–"The BetheSalpeter Equation Formalism: From Physics to Chemistry", &
1833 source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", &
1834 year=2020, doi="10.1021/acs.jpclett.0c01875")
1835
1836 CALL add_reference(key=bruneval2015, &
1837 authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), &
1838 title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
1839 "low-lying optical excitations of small organic molecules", &
1840 source="J. Chem. Phys.", volume="142", pages="244101", &
1841 year=2015, doi="10.1063/1.4922489")
1842
1843 CALL add_reference(key=golze2019, &
1844 authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
1845 title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
1846 source="Front. Chem.", volume="7", pages="377", &
1847 year=2019, doi="10.3389/fchem.2019.00377")
1848
1849 CALL add_reference(key=gui2018, &
1850 authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
1851 title="Accuracy Assessment of GW Starting Points for Calculating "// &
1852 "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
1853 source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", &
1854 year=2018, doi="10.1021/acs.jctc.8b00014")
1855
1856 CALL add_reference(key=jacquemin2017, &
1857 authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
1858 title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
1859 "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
1860 source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", &
1861 year=2017, doi="10.1021/acs.jpclett.7b00381")
1862
1863 CALL add_reference(key=liu2020, &
1864 authors=s2a("C. Liu", "J. Kloppenburg", "Y. Yao", "X. Ren", "H. Appel", &
1865 "Y. Kanai", "V. Blum"), &
1866 title="All-electron ab initio Bethe-Salpeter equation approach to "// &
1867 "neutral excitations in molecules with numeric atom-centered orbitals", &
1868 source="J. Chem. Phys.", volume="152", pages="044105", &
1869 year=2020, doi="10.1063/1.5123290")
1870
1871 CALL add_reference(key=sander2015, &
1872 authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), &
1873 title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
1874 source="Phys. Rev. B", volume="92", pages="045209", &
1875 year=2015, doi="10.1103/PhysRevB.92.045209")
1876
1877 CALL add_reference(key=schreiber2008, &
1878 authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), &
1879 title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
1880 source="J. Chem. Phys.", volume="128", pages="134110", &
1881 year=2008, doi="10.1063/1.2889385")
1882
1883 CALL add_reference(key=vansetten2015, &
1884 authors=s2a("M. J. van Setten", "F. Caruso", "S. Sharifzadeh", "X. Ren", "M. Scheffler", &
1885 "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", &
1886 "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), &
1887 title="GW100: Benchmarking G0W0 for Molecular Systems", &
1888 source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", &
1889 year=2015, doi="10.1021/acs.jctc.5b00453")
1890
1891 CALL add_reference(key=setyawan2010, &
1892 authors=s2a("W. Setyawan", "S. Curtarolo"), &
1893 title="High-throughput electronic band structure calculations: Challenges and tools", &
1894 source="Comput. Mater. Sci.", volume="49", pages="299-312", &
1895 year=2010, doi="10.1016/j.commatsci.2010.05.010")
1896
1897 CALL add_reference(key=ahart2024, &
1898 authors=s2a("C. Ahart", "S. Chulkov", "C. Cucinotta"), &
1899 title="Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
1900 "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
1901 source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
1902 year=2024, doi="10.1021/acs.jctc.4c00371")
1903
1904 CALL add_reference(key=knysh2024, &
1905 authors=s2a("I. Knysh", "F. Lipparini", "A. Blondel", "I. Duchemin", "X. Blase", &
1906 "P.-F. Loos", "D. Jacquemin"), &
1907 title="Reference CC3 Excitation Energies for Organic Chromophores: "// &
1908 "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
1909 source="J. Chem. Theory Comput.", volume="20", pages="8152-8174", &
1910 year=2024, doi="10.1021/acs.jctc.4c00906")
1911
1912 CALL add_reference(key=schambeck2024, &
1913 authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
1914 title="Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
1915 source="Phys. Rev. B", volume="110", pages="125146", &
1916 year=2024, doi="10.1103/PhysRevB.110.125146")
1917
1918 CALL add_reference(key=pracht2019, &
1919 authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
1920 title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
1921 source="ChemRxiv", volume="", pages="", &
1922 year=2019, doi="10.26434/chemrxiv.8326202.v1")
1923
1924 CALL add_reference(key=mewes2018, &
1925 authors=s2a("S. Mewes", "F. Plasser", "A. Krylov", "A. Dreuw"), &
1926 title="Benchmarking Excited-State Calculations Using Exciton Properties", &
1927 source="J. Chem. Theory Comput.", volume="14", pages="710-725", &
1928 year=2018, doi="10.1021/acs.jctc.7b01145 ")
1929
1930 CALL add_reference(key=sertcan2024, &
1931 authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
1932 title="Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
1933"for the TammDancoff Approximation of Time-Dependent Density Functional Theory", &
1934 source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", &
1935 year=2024, doi="10.1021/acs.jctc.4c00614")
1936
1937 CALL add_reference(key=drautz2019, &
1938 authors=s2a("R. Drautz"), &
1939 title="Atomic cluster expansion for accurate and transferable interatomic potentials", &
1940 source="Phys. Rev. B", volume="99", pages="014104", &
1941 year=2019, doi="10.1103/PhysRevB.99.014104")
1942
1943 CALL add_reference(key=lysogorskiy2021, &
1944 authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", &
1945 "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", &
1946 "C. Ortner", "R. Drautz"), &
1947 title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
1948 source="npj Comput. Mater.", volume="7", pages="97", &
1949 year=2021, doi="10.1038/s41524-021-00559-9")
1950
1951 CALL add_reference(key=bochkarev2024, &
1952 authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), &
1953 title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
1954 source="Phys. Rev. X", volume="14", pages="021036", &
1955 year=2024, doi="10.1103/PhysRevX.14.021036")
1956
1957 CALL add_reference(key=vazdacruz2021, &
1958 authors=s2a("V. Vaz da Cruz", "S. Eckert", "A. Fohlisch"), &
1959 title="TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
1960 "the restricted subspace approximation", &
1961 source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
1962 year=2021, doi="10.1039/d0cp04726k")
1963
1964 CALL add_reference(key=chen2025, &
1965 authors=s2a("Z. Chen", "Y. Yang"), &
1966 title="Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
1967 "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
1968 source="J. Chem. Theory Comput.", volume="21", pages="7865-7877", &
1969 year=2025, doi="10.1021/acs.jctc.5c00837")
1970
1971 END SUBROUTINE add_all_references
1972
1973END MODULE bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
integer, save, public vandevondele2005b
integer, save, public blase2018
integer, save, public blochl1995
integer, save, public rengaraj2020
integer, save, public tosi1964b
integer, save, public schuett2018
integer, save, public hunt2003
integer, save, public umari2002
integer, save, public guidon2010
integer, save, public vandevondele2003
integer, save, public cp2kqs2020
integer, save, public marques2012
integer, save, public bengtsson1999
integer, save, public scheiber2018
integer, save, public branduardi2007
integer, save, public goedecker1996
integer, save, public brehm2021
integer, save, public vandevondele2002
integer, save, public barducbus2008
integer, save, public lin2009
integer, save, public kunert2003
integer, save, public heinecke2016
integer, save, public iannuzzi2007
integer, save, public perdew1996
integer, save, public bernstein2012
integer, save, public stoychev2016
integer, save, public schonherr2014
integer, save, public yin2017
integer, save, public nose1984a
integer, save, public proynov2007
integer, save, public dion2004
integer, save, public stein2024
integer, save, public stewart2007
integer, save, public schran2020b
integer, save, public holmberg2017
integer, save, public drautz2019
integer, save, public golze2015
integer, save, public vandevondele2006
integer, save, public ceriotti2009
integer, save, public heyd2004
integer, save, public toukmaji1996
integer, save, public west2006
integer, save, public golze2017b
integer, save, public sander2015
integer, save, public wellendorff2012
integer, save, public caldeweyher2020
integer, save, public grimme2006
integer, save, public khaliullin2008
integer, save, public lysogorskiy2021
integer, save, public huang2011
integer, save, public putrino2000
subroutine, public add_all_references()
adds references that can later be cited / printed using the key
integer, save, public stein2022
integer, save, public kapil2016
integer, save, public weber2009
integer, save, public berghold2011
integer, save, public tersoff1988
integer, save, public becke1997
integer, save, public stengel2009
integer, save, public rappe1992
integer, save, public krack2002
integer, save, public e2002
integer, save, public vandevondele2005a
integer, save, public lehtola2018
integer, save, public perdew2008
integer, save, public caldeweyher2019
integer, save, public wilhelm2016b
integer, save, public caldeweyher2017
integer, save, public tuckerman1992
integer, save, public brehm2020
integer, save, public elber1987
integer, save, public rayson2009
integer, save, public heaton_burgess2007
integer, save, public delben2015
integer, save, public jonsson2000_1
integer, save, public mattiat2022
integer, save, public kuhne2007
integer, save, public papior2017
integer, save, public romanperez2009
integer, save, public golze2017a
integer, save, public grimme2017
integer, save, public zhao1994
integer, save, public schiffmann2015
integer, save, public togo2018
integer, save, public vosko1980
integer, save, public marek2014
integer, save, public goerigk2017
integer, save, public lippert1999
integer, save, public eriksen2020
integer, save, public monkhorst1976
integer, save, public bernstein2009
integer, save, public dewar1977
integer, save, public lass2018
integer, save, public elstner1998
integer, save, public kondov2007
integer, save, public avezac2005
integer, save, public vanvoorhis2015
integer, save, public quip_ref
integer, save, public repasky2002
integer, save, public weber2008
integer, save, public bussy2024
integer, save, public schran2020a
integer, save, public ceriotti2012
integer, save, public goedecker2004
integer, save, public heyd2006
integer, save, public dick1958
integer, save, public vandevondele2012
integer, save, public hu2007
integer, save, public behler2011
integer, save, public andreussi2012
integer, save, public foiles1986
integer, save, public lin2013
integer, save, public migliore2009
integer, save, public grimme2016
integer, save, public beckeroussel1989
integer, save, public martin2003
integer, save, public ditler2021
integer, save, public aguado2003
integer, save, public luber2014
integer, save, public solca2024
integer, save, public genovese2006
integer, save, public belleflamme2023
integer, save, public iannuzzi2006
integer, save, public iannuzzi2005
integer, save, public liu2020
integer, save, public devynck2012
integer, save, public ricci2003
integer, save, public henkelman1999
integer, save, public bussy2021a
integer, save, public jacquemin2017
integer, save, public wilhelm2016a
integer, save, public sebastiani2001
integer, save, public kikuchi2009
integer, save, public asgeirsson2017
integer, save, public guidon2008
integer, save, public rocha2006
integer, save, public lippert1997
integer, save, public holmberg2018
integer, save, public tozer1996
integer, save, public tosi1964a
integer, save, public khaliullin2007
integer, save, public vydrov2006
integer, save, public golze2019
integer, save, public fattebert2002
integer, save, public andermatt2016
integer, save, public vandevondele2007
integer, save, public jones2011
integer, save, public staub2019
integer, save, public zhu2016
integer, save, public knysh2024
integer, save, public merlot2014
integer, save, public jonsson1998
integer, save, public schambeck2024
integer, save, public bochkarev2024
integer, save, public thiel1992
integer, save, public shao2003
integer, save, public heyd2003
integer, save, public pracht2019
integer, save, public ceriotti2010
integer, save, public siepmann1995
integer, save, public wilhelm2018
integer, save, public ehrhardt1985
integer, save, public rybkin2016
integer, save, public putrino2002
integer, save, public laino2006
integer, save, public becke1988b
integer, save, public laino2008
integer, save, public perdew1981
integer, save, public knizia2013
integer, save, public borstnik2014
integer, save, public porezag1995
integer, save, public mewes2018
integer, save, public tao2003
integer, save, public shigeta2001
integer, save, public zeng2023
integer, save, public filippetti2000
integer, save, public setyawan2010
integer, save, public delben2013
integer, save, public kantorovich2008
integer, save, public delben2012
integer, save, public graml2024
integer, save, public stewart1982
integer, save, public chen2025
integer, save, public ren2013
integer, save, public guidon2009
integer, save, public golze2013
integer, save, public delben2015b
integer, save, public yamada2000
integer, save, public hartwigsen1998
integer, save, public vandencic2006
integer, save, public vazdacruz2021
integer, save, public grimme2013
integer, save, public bannwarth2019
integer, save, public souza2002
integer, save, public gui2018
integer, save, public schenter2008
integer, save, public henkelman2014
integer, save, public sertcan2024
integer, save, public frigo2005
integer, save, public laino2005
integer, save, public tran2013
integer, save, public mavros2015
integer, save, public jonsson2000_2
integer, save, public limpanuparb2011
integer, save, public ortiz1994
integer, save, public byrd1995
integer, save, public barca2018
integer, save, public wilhelm2017
integer, save, public gilbert2008
integer, save, public schreiber2008
integer, save, public lu2004
integer, save, public cohen2000
integer, save, public genovese2007
integer, save, public essmann1995
integer, save, public schuett2016
integer, save, public dudarev1997
integer, save, public ren2011
integer, save, public bussy2023
integer, save, public bruneval2015
integer, save, public vansetten2015
integer, save, public niklasson2014
integer, save, public lee1988
integer, save, public heinzmann1976
integer, save, public brelaz1979
integer, save, public darden1993
integer, save, public wales2004
integer, save, public batzner2022
integer, save, public krack2000
integer, save, public nose1984b
integer, save, public ewald1921
integer, save, public grimme2011
integer, save, public martyna1999
integer, save, public walewski2014
integer, save, public mattiat2019
integer, save, public futera2017
integer, save, public wilhelm2021
integer, save, public gruneis2009
integer, save, public richters2018
integer, save, public mitchell1993
integer, save, public bailey2006
integer, save, public minary2003
integer, save, public thomas2015
integer, save, public dewar1985
integer, save, public kantorovich2008a
integer, save, public rogers2002
integer, save, public khaliullin2013
integer, save, public kruse2012
integer, save, public banihashemian2016
integer, save, public grimme2010
integer, save, public freeman1977
integer, save, public musaelian2023
integer, save, public bussi2007
integer, save, public brieuc2016
integer, save, public evans1983
integer, save, public sabatini2013
integer, save, public bates2013
integer, save, public niklasson2003
integer, save, public stewart1989
integer, save, public macdonald1978
integer, save, public campana2009
integer, save, public becke1988
integer, save, public ceriotti2014
integer, save, public blase2020
integer, save, public seifert1996
integer, save, public zhang1998
integer, save, public ditler2022
integer, save, public ceriotti2009b
integer, save, public zhechkov2005
integer, save, public bruck2014
integer, save, public brehm2018
integer, save, public hutter2014
integer, save, public krack2005
integer, save, public behler2007
integer, save, public clabaut2021
integer, save, public rycroft2009
integer, save, public kolafa2004
integer, save, public bussy2021b
integer, save, public wang2018
integer, save, public clabaut2020
integer, save, public ahart2024
integer, save, public dudarev1998
provides a uniform framework to add references to CP2K cite and output these
subroutine, public add_reference(key, authors, title, source, volume, pages, year, doi)
add a reference to the bibliography
subroutine, public cite_reference(key)
marks a given reference as cited.
Utilities for string manipulations.