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Reference|key=kohn:pr:1965|show={{{1}}}|  
Reference|key=kohn:pr:1965|show={{{1}}}|  
bib=W. Kohn and L. J. Sham, Phys. Rev. '''140''', A1133 (1965).|  
bib=W. Kohn and L. J. Sham, ''Self-Consistent Equations Including Exchange and Correlation Effects'', Phys. Rev. '''140''', A1133 (1965).|
link=https://doi.org/10.1103/PhysRev.140.A1133
link=https://doi.org/10.1103/PhysRev.140.A1133
}}{{
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Reference|key=libmbd_2|show={{{1}}}|  
Reference|key=libmbd_2|show={{{1}}}|  
bib=https://github.com/libmbd/libmbd|
bib=https://github.com/libmbd/|
link=https://github.com/libmbd/libmbd
link=https://github.com/libmbd/
}}{{
}}{{
Reference|key=libmbd_input|show={{{1}}}|  
Reference|key=libmbd_input|show={{{1}}}|  
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Reference|key=caldeweyher:pccp:2020|show={{{1}}}|
Reference|key=caldeweyher:pccp:2020|show={{{1}}}|
bib=E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, ''Extension and evaluation of the D4 London-dispersion model for periodic systems'', Phys. Chem. Chem. Phys. '''22''', 8499 (2020).|
bib=E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, ''Extension and evaluation of the D4 London-dispersion model for periodic systems'', Phys. Chem. Chem. Phys. '''22''', 8499 (2020).|
link=https://doi.org/10.1039/D0CP00502A
link=https://doi.org/10.1039/D0CP00502A{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}
}}{{
}}{{
Reference|key=pizzi:jpcm:2020|show={{{1}}}|
Reference|key=pizzi:jpcm:2020|show={{{1}}}|
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}}{{
}}{{
Reference|key=vijay:prb:2025|show={{{1}}}|   
Reference|key=vijay:prb:2025|show={{{1}}}|   
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Kaltak, M. Marsman, G. Kresse, ''Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation'', Phys. Rev. B '''112''', 045409 (2025).|   
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Kaltak, M. Marsman, and G. Kresse, ''Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation'', Phys. Rev. B '''112''', 045409 (2025).|   
link=https://doi.org/10.1103/cd6s-cdkf
link=https://doi.org/10.1103/cd6s-cdkf
}}{{
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}}{{
}}{{
Reference|key=tiesinga:revmodphys:2021|show={{{1}}}|
Reference|key=tiesinga:revmodphys:2021|show={{{1}}}|
bib=E. Tiesinga, P. Mohr, P. Newell, B. Taylor, ''CODATA recommended values of the fundamental physical constants: 2018*'', Rev. Mod. Phys. '''93''', 025010 (2021).|
bib=E. Tiesinga, P. Mohr, P. Newell, and B. Taylor, ''CODATA recommended values of the fundamental physical constants: 2018*'', Rev. Mod. Phys. '''93''', 025010 (2021).|
link=https://doi.org/10.1103/RevModPhys.93.025010
link=https://doi.org/10.1103/RevModPhys.93.025010
}}{{
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}}{{
}}{{
Reference|key=mauri:louie:1996|show={{{1}}}|
Reference|key=mauri:louie:1996|show={{{1}}}|
bib=F. Mauri, S. G. Louie, ''Magnetic Susceptibility of Insulators from First Principles'', Phys. Rev. Lett. '''76''', 4246 (1996).|
bib=F. Mauri and S. G. Louie, ''Magnetic Susceptibility of Insulators from First Principles'', Phys. Rev. Lett. '''76''', 4246 (1996).|
link=https://doi.org/10.1103/PhysRevLett.76.4246
link=https://doi.org/10.1103/PhysRevLett.76.4246
}}{{
}}{{
Reference|key=schleyer:1996|show={{{1}}}|
Reference|key=schleyer:1996|show={{{1}}}|
bib=P. von Ragué Schleyer, C. Maerker, A. Dransfeld, H. Jiao, N. J. R. van Eikema Hommes, ''Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe'', J. Am. Chem. Soc. '''118''', 6317 (1996).|
bib=P. von Ragué Schleyer, C. Maerker, A. Dransfeld, H. Jiao, and N. J. R. van Eikema Hommes, ''Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe'', J. Am. Chem. Soc. '''118''', 6317 (1996).|
link=https://doi.org/10.1021/ja960582d
link=https://doi.org/10.1021/ja960582d
}}{{
}}{{
Line 1,716: Line 1,716:
}}{{
}}{{
Reference|key=chen:schleyer:2005|show={{{1}}}|
Reference|key=chen:schleyer:2005|show={{{1}}}|
bib=Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta. P. von Ragué Schleyer, ''Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion'', Chem. Rev. 10, '''105''', 3842–3888 (2005).|
bib=Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta, and P. von Ragué Schleyer, ''Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion'', Chem. Rev. 10, '''105''', 3842–3888 (2005).|
link=https://doi.org/10.1021/cr030088+
link=https://doi.org/10.1021/cr030088+
}}{{
}}{{
Reference|key=klod:kleinpeter:2001|show={{{1}}}|
Reference|key=klod:kleinpeter:2001|show={{{1}}}|
bib=S. Klod, E. Kleinpeter, ''Ab initio calculation of the anisotropy effect of multiple bonds and the ring current effect of arenes—application in conformational and configurational analysis'', J. Chem. Soc., Perkin Trans. '''2''', 1893-1898 (2001).|
bib=S. Klod and E. Kleinpeter, ''Ab initio calculation of the anisotropy effect of multiple bonds and the ring current effect of arenes—application in conformational and configurational analysis'', J. Chem. Soc., Perkin Trans. '''2''', 1893-1898 (2001).|
link=https://doi.org/10.1039/B009809O
link=https://doi.org/10.1039/B009809O
}}{{
}}{{
Reference|key=kleinpeter:klod:koch:2007|show={{{1}}}|
Reference|key=kleinpeter:klod:koch:2007|show={{{1}}}|
bib=E. Kleinpeter, S. Klod, A. Koch, ''Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity'', J. Mol. Struct. THEOCHEM '''811''', 45-60 (2007).|
bib=E. Kleinpeter, S. Klod, and A. Koch, ''Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity'', J. Mol. Struct. THEOCHEM '''811''', 45-60 (2007).|
link=https://doi.org/10.1016/j.theochem.2007.02.049
link=https://doi.org/10.1016/j.theochem.2007.02.049
}}{{
}}{{
Reference|key=karadakov:horner:2013|show={{{1}}}|
Reference|key=karadakov:horner:2013|show={{{1}}}|
bib=P. Karadakov, K. Horner, ''Magnetic Shielding in and around Benzene and Cyclobutadiene: A Source of Information about Aromaticity, Antiaromaticity, and Chemical Bonding'', J. Phys. Chem. A, '''117''', 518-523 (2013).|
bib=P. Karadakov and K. Horner, ''Magnetic Shielding in and around Benzene and Cyclobutadiene: A Source of Information about Aromaticity, Antiaromaticity, and Chemical Bonding'', J. Phys. Chem. A, '''117''', 518-523 (2013).|
link=https://doi.org/10.1021/jp311536c
link=https://doi.org/10.1021/jp311536c
}}{{
}}{{
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}}{{
}}{{
Reference|key=baroni:resta:1986|show={{{1}}}|
Reference|key=baroni:resta:1986|show={{{1}}}|
bib=S. Baroni, R. Resta, ''Ab initio calculation of the macroscopic dielectric constant in silicon'', Phys. Rev. B '''33''', 7017 (1986).|
bib=S. Baroni and R. Resta, ''Ab initio calculation of the macroscopic dielectric constant in silicon'', Phys. Rev. B '''33''', 7017 (1986).|
link=https://doi.org/10.1103/PhysRevB.33.7017
link=https://doi.org/10.1103/PhysRevB.33.7017
}}{{
}}{{
Line 1,744: Line 1,744:
}}{{
}}{{
Reference|key=robinson:lee:2025|show={{{1}}}|
Reference|key=robinson:lee:2025|show={{{1}}}|
bib=P. Robinson, A. Rettig, H. Dinh, M.-F. Chen, J. Lee, ''Condensed-Phase Quantum Chemistry'', Wiley Interdiscip. Rev. Comput. Mol. Sci. '''15''', e70005 (2025).|
bib=P. Robinson, A. Rettig, H. Dinh, M.-F. Chen, and J. Lee, ''Condensed-Phase Quantum Chemistry'', Wiley Interdiscip. Rev. Comput. Mol. Sci. '''15''', e70005 (2025).|
link=https://doi.org/10.1002/wcms.70005
link=https://doi.org/10.1002/wcms.70005
}}{{
}}{{
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}}{{
}}{{
Reference|key=szabo:ostlund:book:2004|show={{{1}}}|
Reference|key=szabo:ostlund:book:2004|show={{{1}}}|
bib=A. Szabo, N. Ostlund, Modern Quantum Chemistry - Introduction to Advanced Electronic Structure Theory (Dover Publications, New York, 1996).|
bib=A. Szabo and N. Ostlund, Modern Quantum Chemistry - Introduction to Advanced Electronic Structure Theory (Dover Publications, New York, 1996).|
link=https://store.doverpublications.com/products/9780486691862?srsltid=AfmBOoqC0bm7tkUxB65pg6r5uh36fVAg6Ud8QT1wNzEWFHxCyVaDJJi9
link=https://store.doverpublications.com/products/9780486691862?srsltid=AfmBOoqC0bm7tkUxB65pg6r5uh36fVAg6Ud8QT1wNzEWFHxCyVaDJJi9
}}{{
}}{{
Line 1,762: Line 1,762:
bib=C. Cramer, Essentials of Computational Chemistry - Theories and Models (Second Edition, John Wiley and Sons, Chichester, 2004).|
bib=C. Cramer, Essentials of Computational Chemistry - Theories and Models (Second Edition, John Wiley and Sons, Chichester, 2004).|
link=https://www.wiley.com/en-us/Essentials+of+Computational+Chemistry%3A+Theories+and+Models%2C+2nd+Edition-p-9780470091821
link=https://www.wiley.com/en-us/Essentials+of+Computational+Chemistry%3A+Theories+and+Models%2C+2nd+Edition-p-9780470091821
}}{{
Reference|key=kohn:sham:1965|show={{{1}}}|
bib=W. Kohn, L. Sham, ''Self-Consistent Equations Including Exchange and Correlation Effects'', Phys. Rev. '''140''', A1133 (1965).|
link=https://doi.org/10.1103/PhysRev.140.A1133
}}{{
}}{{
Reference|key=payne:1992|show={{{1}}}|
Reference|key=payne:1992|show={{{1}}}|
bib=M. Payne, M. Teter, D. Allan, T. Arias, J. Joannopoulos, ''Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients'', Rev. Mod. Phys. '''64''', 1045 (1992).|
bib=M. Payne, M. Teter, D. Allan, T. Arias, and J. Joannopoulos, ''Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients'', Rev. Mod. Phys. '''64''', 1045 (1992).|
link=https://doi.org/10.1103/RevModPhys.64.1045
link=https://doi.org/10.1103/RevModPhys.64.1045
}}{{
}}{{
Reference|key=hutter:parrinello:2010|show={{{1}}}|
Reference|key=hutter:parrinello:2010|show={{{1}}}|
bib=G. Lippert, J. Hutter, M. Parrinello, ''A hybrid Gaussian and plane wave density functional scheme'', Mol. Phys. '''92''' 477 (1997).|
bib=G. Lippert, J. Hutter, and M. Parrinello, ''A hybrid Gaussian and plane wave density functional scheme'', Mol. Phys. '''92''' 477 (1997).|
link=https://www.tandfonline.com/doi/abs/10.1080/002689797170220
link=https://www.tandfonline.com/doi/abs/10.1080/002689797170220
}}{{
}}{{
Reference|key=ashcroft:mermin:1976|show={{{1}}}|
Reference|key=ashcroft:mermin:1976|show={{{1}}}|
bib=N. Ashcroft, N. Mermin, Solid State Physics (First Edition, Harcourt Inc., Orlando, 1976).|
bib=N. Ashcroft and N. Mermin, Solid State Physics (First Edition, Harcourt Inc., Orlando, 1976).|
link=https://www.cengage.uk/c/solid-state-physics-1e-ashcroft-mermin/9780357670811/
link=https://www.cengage.uk/c/solid-state-physics-1e-ashcroft-mermin/9780357670811/
}}{{
}}{{
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}}{{
}}{{
Reference|key=nagy:jensen:2017|show={{{1}}}|
Reference|key=nagy:jensen:2017|show={{{1}}}|
bib=B. Nagy, F. Jensen, Basis Sets in Quantum Chemistry. In Reviews in Computational Chemistry (eds A.L. Parrill and K.B. Lipkowitz).|
bib=B. Nagy and F. Jensen, Basis Sets in Quantum Chemistry. In Reviews in Computational Chemistry (eds A.L. Parrill and K.B. Lipkowitz).|
link=https://doi.org/10.1002/9781119356059.ch3
link=https://doi.org/10.1002/9781119356059.ch3
}}{{
}}{{
Reference|key=helgaker:2000|show={{{1}}}|
Reference|key=helgaker:2000|show={{{1}}}|
bib=T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic‐Structure Theory (First Edition, John Wiley and Sons, Ltd., Chichester, 2000).|
bib=T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic‐Structure Theory (First Edition, John Wiley and Sons, Ltd., Chichester, 2000).|
link=https://doi.org/10.1002/9781119019572
link=https://doi.org/10.1002/9781119019572
}}{{
}}{{
Line 1,808: Line 1,804:
}}{{
}}{{
Reference|key=obara:saika:1986|show={{{1}}}|
Reference|key=obara:saika:1986|show={{{1}}}|
bib=S. Obara, A. Saika, ''Efficient recursive computation of molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''84''' 3963 (1986).|
bib=S. Obara and A. Saika, ''Efficient recursive computation of molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''84''' 3963 (1986).|
link=https://doi.org/10.1063/1.450106
link=https://doi.org/10.1063/1.450106
}}{{
}}{{
Reference|key=obara:saika:1988|show={{{1}}}|
Reference|key=obara:saika:1988|show={{{1}}}|
bib=S. Obara, A. Saika, ''General recurrence formulas for molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''89''' 1540 (1988).|
bib=S. Obara and A. Saika, ''General recurrence formulas for molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''89''' 1540 (1988).|
link=https://doi.org/10.1063/1.455717
link=https://doi.org/10.1063/1.455717
}}{{
}}{{
Line 1,820: Line 1,816:
}}{{
}}{{
Reference|key=boys:bernardi:1970|show={{{1}}}|
Reference|key=boys:bernardi:1970|show={{{1}}}|
bib=S. Boys, F. Bernardi, ''The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors'', Mol. Phys. '''19''' 553 (1970).|
bib=S. Boys and F. Bernardi, ''The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors'', Mol. Phys. '''19''' 553 (1970).|
link=https://doi.org/10.1080/00268977000101561
link=https://doi.org/10.1080/00268977000101561
}}{{
}}{{
Line 1,828: Line 1,824:
}}{{
}}{{
Reference|key=andrae:preuss:1990|show={{{1}}}|
Reference|key=andrae:preuss:1990|show={{{1}}}|
bib=D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuß, ''Energy-adjusted ab initio pseudopotentials for the second and third row transition elements'', Theor. Chim. Acta '''77''' 123 (1990).|
bib=D. Andrae, U. Häußermann, M. Dolg, H. Stoll, and H. Preuß, ''Energy-adjusted ab initio pseudopotentials for the second and third row transition elements'', Theor. Chim. Acta '''77''' 123 (1990).|
link=https://doi.org/10.1007/BF01114537
link=https://doi.org/10.1007/BF01114537
}}{{
}}{{
Reference|key=figgen:stoll:2009|show={{{1}}}|
Reference|key=figgen:stoll:2009|show={{{1}}}|
bib=D. Figgen, K. Peterson, M. Dolg, H. Stoll, ''Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt'', J. Chem. Phys. '''130''' 164108 (2009).|
bib=D. Figgen, K. Peterson, M. Dolg, and H. Stoll, ''Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt'', J. Chem. Phys. '''130''' 164108 (2009).|
link=https://doi.org/10.1063/1.3119665
link=https://doi.org/10.1063/1.3119665
}}{{
}}{{
Line 1,840: Line 1,836:
}}{{
}}{{
Reference|key=weigend:ahlrichs:2005|show={{{1}}}|
Reference|key=weigend:ahlrichs:2005|show={{{1}}}|
bib=F. Weigend, R. Ahlrichs, ''Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy'', Phys. Chem. Chem. Phys. '''7''', 3297 (2005).|
bib=F. Weigend and R. Ahlrichs, ''Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy'', Phys. Chem. Chem. Phys. '''7''', 3297 (2005).|
link=https://doi.org/10.1039/B508541A
link=https://doi.org/10.1039/B508541A
}}{{
}}{{
Line 1,848: Line 1,844:
}}{{
}}{{
Reference|key=scuseria:jcp:2008|show={{{1}}}|
Reference|key=scuseria:jcp:2008|show={{{1}}}|
bib=G. Scuseria, T. Henderson, D. Sorensen, ''The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach'', J. Chem. Phys. '''129''', 231101 (2008).|
bib=G. Scuseria, T. Henderson, and D. Sorensen, ''The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach'', J. Chem. Phys. '''129''', 231101 (2008).|
link=https://doi.org/10.1063/1.3043729
link=https://doi.org/10.1063/1.3043729
}}{{
}}{{
Reference|key=henderson:molphys:2010|show={{{1}}}|
Reference|key=henderson:molphys:2010|show={{{1}}}|
bib=T. Henderson, G. Scuseria, ''The connection between self-interaction and static correlation: a random phase approximation perspective'', Mol. Phys. '''108''', 2511 (2010).|
bib=T. Henderson and G. Scuseria, ''The connection between self-interaction and static correlation: a random phase approximation perspective'', Mol. Phys. '''108''', 2511 (2010).|
link=https://doi.org/10.1080/00268976.2010.507227
link=https://doi.org/10.1080/00268976.2010.507227
}}{{
}}{{
Reference|key=harl:prl:2009|show={{{1}}}|
Reference|key=harl:prl:2009|show={{{1}}}|
bib=J. Harl, G. Kresse, ''Accurate Bulk Properties from Approximate Many-Body Techniques'', Phys. Rev. Lett. '''103''', 056401 (2009).|
bib=J. Harl and G. Kresse, ''Accurate Bulk Properties from Approximate Many-Body Techniques'', Phys. Rev. Lett. '''103''', 056401 (2009).|
link=https://doi.org/10.1103/PhysRevLett.103.056401
link=https://doi.org/10.1103/PhysRevLett.103.056401
}}{{
}}{{
Reference|key=ren:scheffler:2012|show={{{1}}}|
Reference|key=ren:scheffler:2012|show={{{1}}}|
bib=X. Ren, P. Rinke, C. Joas, M. Scheffler, ''Random-phase approximation and its applications in computational chemistry and materials science'', J. Mater. Sci. '''47''', 7447 (2012).|
bib=X. Ren, P. Rinke, C. Joas, and M. Scheffler, ''Random-phase approximation and its applications in computational chemistry and materials science'', J. Mater. Sci. '''47''', 7447 (2012).|
link=https://doi.org/10.1007/s10853-012-6570-4
link=https://doi.org/10.1007/s10853-012-6570-4
}}{{
}}{{
Reference|key=zhang:grueneis:2019|show={{{1}}}|
Reference|key=zhang:grueneis:2019|show={{{1}}}|
bib=I. Zhang, A. Grüneis, ''Coupled Cluster Theory in Materials Science'', Front. Mater. '''6''', 123:1 (2019).|
bib=I. Zhang and A. Grüneis, ''Coupled Cluster Theory in Materials Science'', Front. Mater. '''6''', 123:1 (2019).|
link=https://doi.org/10.3389/fmats.2019.00123
link=https://doi.org/10.3389/fmats.2019.00123
}}{{
}}{{
Reference|key=gruber:prx:2018|show={{{1}}}|
Reference|key=gruber:prx:2018|show={{{1}}}|
bib=T. Gruber, K. Liao, T. Tsatsoulis, F. Hummel, A. Grüneis, ''Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit'', Phys. Rev. X '''8''', 021043 (2018).|
bib=T. Gruber, K. Liao, T. Tsatsoulis, F. Hummel, and A. Grüneis, ''Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit'', Phys. Rev. X '''8''', 021043 (2018).|
link=https://doi.org/10.1103/PhysRevX.8.021043
link=https://doi.org/10.1103/PhysRevX.8.021043
}}{{
}}{{
Reference|key=shi:jacs:2023|show={{{1}}}|
Reference|key=shi:jacs:2023|show={{{1}}}|
bib=B. Shi, A. Zen, V. Kapil, P. Nagy, A. Grüneis, A. Michaelides, ''Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments'', J. Am. Chem. Soc. '''145''', 25372 (2023).|
bib=B. Shi, A. Zen, V. Kapil, P. Nagy, A. Grüneis, and A. Michaelides, ''Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments'', J. Am. Chem. Soc. '''145''', 25372 (2023).|
link=https://doi.org/10.1021/jacs.3c09616
link=https://doi.org/10.1021/jacs.3c09616
}}{{
}}{{
Reference|key=foulkes:rmp:2001|show={{{1}}}|
Reference|key=foulkes:rmp:2001|show={{{1}}}|
bib=W. Foulkes, L. Mitas, R. Needs, G. Rajagopal, ''Quantum Monte Carlo simulations of solids'', Rev. Mod. Phys. '''77''', 33 (2001).|
bib=W. Foulkes, L. Mitas, R. Needs, and G. Rajagopal, ''Quantum Monte Carlo simulations of solids'', Rev. Mod. Phys. '''77''', 33 (2001).|
link=https://doi.org/10.1103/RevModPhys.73.33
link=https://doi.org/10.1103/RevModPhys.73.33
}}{{
}}{{
Reference|key=taheridehkordi:jcp:2023|show={{{1}}}|
Reference|key=taheridehkordi:jcp:2023|show={{{1}}}|
bib=A. Taheridehkordi, M. Schlipf, Z. Sukurma, M. Humer, A. Grüneis, G. Kresse, ''Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids'' J. Chem. Phys. '''159''', 044109 (2023).|
bib=A. Taheridehkordi, M. Schlipf, Z. Sukurma, M. Humer, A. Grüneis, and G. Kresse, ''Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids'' J. Chem. Phys. '''159''', 044109 (2023).|
link=https://doi.org/10.1063/5.0156657
link=https://doi.org/10.1063/5.0156657
}}{{
}}{{
Reference|key=lischka:cr:2018|show={{{1}}}|
Reference|key=lischka:cr:2018|show={{{1}}}|
bib=H. Lischka, D. Nachtigallová, A. Aquino, P. Szalay, F. Plasser, F. Machado, M. Barbatti, ''Multireference Approaches for Excited States of Molecules'', Chem. Rev. '''118''', 7293 (2018).|
bib=H. Lischka, D. Nachtigallová, A. Aquino, P. Szalay, F. Plasser, F. Machado, and M. Barbatti, ''Multireference Approaches for Excited States of Molecules'', Chem. Rev. '''118''', 7293 (2018).|
link=https://doi.org/10.1021/acs.chemrev.8b00244
link=https://doi.org/10.1021/acs.chemrev.8b00244
}}{{
}}{{
Reference|key=festa:jcp:2005|show={{{1}}}|
Reference|key=festa:jcp:2005|show={{{1}}}|
bib=G. Festa, M. Cossi, V. Barone, G. Cantele, D. Ninno, G. Iadonisi, ''A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface'', J. Chem. Phys. '''122''', 184714 (2005).|
bib=G. Festa, M. Cossi, V. Barone, G. Cantele, D. Ninno, and G. Iadonisi, ''A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface'', J. Chem. Phys. '''122''', 184714 (2005).|
link=https://doi.org/10.1063/1.1896351
link=https://doi.org/10.1063/1.1896351
}}{{
}}{{
Reference|key=tosoni:jcp:2007|show={{{1}}}|
Reference|key=tosoni:jcp:2007|show={{{1}}}|
bib=S. Tosoni, C. Tuma, J. Sauer, B. Civalleri, P. Ugliengo, ''A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case'', J. Chem. Phys. '''127''', 154102 (2007).|
bib=S. Tosoni, C. Tuma, J. Sauer, B. Civalleri, and P. Ugliengo, ''A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case'', J. Chem. Phys. '''127''', 154102 (2007).|
link=https://doi.org/10.1063/1.2790019
link=https://doi.org/10.1063/1.2790019
}}{{
}}{{
Reference|key=andrews:cpl:1996|show={{{1}}}|
Reference|key=andrews:cpl:1996|show={{{1}}}|
bib=S. Andrews, N. Burton, I. Hillier, J. Holender, M. Gillan, ''Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations'', Chem. Phys. Lett. '''261''', 521 (1996).|
bib=S. Andrews, N. Burton, I. Hillier, J. Holender, and M. Gillan, ''Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations'', Chem. Phys. Lett. '''261''', 521 (1996).|
link=https://doi.org/10.1016/0009-2614(96)00989-X
link=https://doi.org/10.1016/0009-2614(96)00989-X
}}{{
}}{{
Reference|key=pulay:jcc:2005|show={{{1}}}|
Reference|key=pulay:jcc:2005|show={{{1}}}|
bib=P. Pulay, S. Saebo, M. Malagoli, J. Baker, ''Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules'', J. Comput. Chem. '''26''', 599 (2005).|
bib=P. Pulay, S. Saebo, M. Malagoli, and J. Baker, ''Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules'', J. Comput. Chem. '''26''', 599 (2005).|
link=https://doi.org/10.1002/jcc.20196
link=https://doi.org/10.1002/jcc.20196
}}{{
}}{{
Reference|key=tang:pnas:2022|show={{{1}}}|
Reference|key=tang:pnas:2022|show={{{1}}}|
bib=F. Tang, Z. Li, C. Zhang, X. Wu, ''Many-body effects in the X-ray absorption spectra of liquid water'', Proc. Natl. Acad. Sci. USA '''119''',  1 (2022).|
bib=F. Tang, Z. Li, C. Zhang, and X. Wu, ''Many-body effects in the X-ray absorption spectra of liquid water'', Proc. Natl. Acad. Sci. USA '''119''',  1 (2022).|
link=https://doi.org/10.1073/pnas.2201258119
link=https://doi.org/10.1073/pnas.2201258119
}}{{
}}{{
Line 1,912: Line 1,908:
}}{{
}}{{
Reference|key=eshuis:furche:2010|show={{{1}}}|
Reference|key=eshuis:furche:2010|show={{{1}}}|
bib=H. Eshuis, J. Yarkony, F. Furche, ''Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration'', J. Chem. Phys. '''132''' 234114 (2010).|
bib=H. Eshuis, J. Yarkony, and F. Furche, ''Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration'', J. Chem. Phys. '''132''' 234114 (2010).|
link=https://doi.org/10.1063/1.3442749
link=https://doi.org/10.1063/1.3442749
}}{{
}}{{
Line 1,923: Line 1,919:
}}{{
}}{{
Reference|key=branduari:parrinello:2007|show={{{1}}}|
Reference|key=branduari:parrinello:2007|show={{{1}}}|
bib=D. Branduardi, F. Gervasio, M. Parrinello, ''From A to B in free energy space'', J. Chem. Phys. '''126''', 054103 (2007).|
bib=D. Branduardi, F. Gervasio, and M. Parrinello, ''From A to B in free energy space'', J. Chem. Phys. '''126''', 054103 (2007).|
link=https://doi.org/10.1063/1.2432340
link=https://doi.org/10.1063/1.2432340
}}{{Reference|key=schwerdtfeger:2011|show={{{1}}}|
}}{{Reference|key=schwerdtfeger:2011|show={{{1}}}|
Line 1,930: Line 1,926:
}}{{
}}{{
Reference|key=head-gordon:pople:1992|show={{{1}}}|
Reference|key=head-gordon:pople:1992|show={{{1}}}|
bib=J. Foresman, M. Head-Gordon, J. Pople, M. Frisch, ''Toward a systematic molecular orbital theory for excited states'', J. Phys. Chem. '''96''', 135–149 (1992).|
bib=J. Foresman, M. Head-Gordon, J. Pople, and M. Frisch, ''Toward a systematic molecular orbital theory for excited states'', J. Phys. Chem. '''96''', 135–149 (1992).|
link=https://doi.org/10.1021/j100180a030
link=https://doi.org/10.1021/j100180a030
}}{{
}}{{
Line 1,938: Line 1,934:
}}{{
}}{{
Reference|key=pisani:dovesi:roetti:1988|show={{{1}}}|
Reference|key=pisani:dovesi:roetti:1988|show={{{1}}}|
bib=C. Pisani , R. Dovesi , C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry (Springer, Heidelberg, 1988).|
bib=C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry (Springer, Heidelberg, 1988).|
link=https://doi.org/10.1007/978-3-642-93385-1
link=https://doi.org/10.1007/978-3-642-93385-1
}}{{
}}{{
Reference|key=head-gordon:2015|show={{{1}}}|
Reference|key=head-gordon:2015|show={{{1}}}|
bib= S. Manzer, P. Horn, N. Mardirossian, M. Head-Gordon, ''Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm'', J. Chem. Phys. '''143''', 024133 (2015).|
bib= S. Manzer, P. Horn, N. Mardirossian, and M. Head-Gordon, ''Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm'', J. Chem. Phys. '''143''', 024133 (2015).|
link=https://doi.org/10.1063/1.4923369
link=https://doi.org/10.1063/1.4923369
}}{{
}}{{
Reference|key=ulian:tosoni:valdre:2013|show={{{1}}}|
Reference|key=ulian:tosoni:valdre:2013|show={{{1}}}|
bib=G. Ulian, S. Tosoni, G. Valdre, ''Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc Mg3Si4O10(OH)2 as model system'', J. Chem. Phys. '''139''', 204101 (2013).|
bib=G. Ulian, S. Tosoni, and G. Valdre, ''Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc Mg3Si4O10(OH)2 as model system'', J. Chem. Phys. '''139''', 204101 (2013).|
link=https://doi.org/10.1063/1.4830405
link=https://doi.org/10.1063/1.4830405
}}{{
}}{{
Reference|key=gill:head-gordon:1994|show={{{1}}}|
Reference|key=gill:head-gordon:1994|show={{{1}}}|
bib=C. White, B. Johnson, P. Gill, M. Head-Gordon, ''The continuous fast multipole method'', Chem. Phys. Lett. '''230''', 8 (1994).|
bib=C. White, B. Johnson, P. Gill, and M. Head-Gordon, ''The continuous fast multipole method'', Chem. Phys. Lett. '''230''', 8 (1994).|
link=https://doi.org/10.1016/0009-2614(94)01128-1
link=https://doi.org/10.1016/0009-2614(94)01128-1
}}{{
}}{{
Reference|key=jinnouchi:karsai:2024|show={{{1}}}|
Reference|key=jinnouchi:karsai:2024|show={{{1}}}|
bib=R. Jinnouchi, F. Karsai, & G. Kresse, ''Machine learning-aided first-principles calculations of redox potentials'', npj Comput. Mater. '''10''', 107 (2024).|
bib=R. Jinnouchi, F. Karsai, and G. Kresse, ''Machine learning-aided first-principles calculations of redox potentials'', npj Comput. Mater. '''10''', 107 (2024).|
link=https://doi.org/10.1038/s41524-024-01295-6
link=https://doi.org/10.1038/s41524-024-01295-6
}}{{
}}{{
Reference|key=Freysoldt2014|show={{{1}}}|
Reference|key=Freysoldt2014|show={{{1}}}|
bib=Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, Georg Kresse, Anderson Janotti, Rev. Mod. Phys. (2014).|
bib=Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, Georg Kresse, and Anderson Janotti, Rev. Mod. Phys. (2014).|
link=http://dx.doi.org/10.1103/RevModPhys.86.253
link=http://dx.doi.org/10.1103/RevModPhys.86.253
}}{{
}}{{
Reference|key=Lofgren2018|show={{{1}}}|
Reference|key=Lofgren2018|show={{{1}}}|
bib=Robin Löfgren, Ravinder Pawar, Sven Öberg, New J. Phys. (2018).|
bib=R. Löfgren, R. Pawar, and S. Öberg, New J. Phys. (2018).|
link=http://dx.doi.org/10.1088/1367-2630/aaa382
link=http://dx.doi.org/10.1088/1367-2630/aaa382
}}{{
}}{{
Line 1,970: Line 1,966:
}}{{
}}{{
Reference|key=blaha:2020|show={{{1}}}|
Reference|key=blaha:2020|show={{{1}}}|
bib=P. Blaha, K. Schwarz. F. Tran, R. Laskowski, G. K. H. Madsen, L. D. Marks, ''WIEN2k: An APW+lo program for calculating the properties of solids'', J. Chem. Phys. '''152''', 074101 (2020).|
bib=P. Blaha, K. Schwarz. F. Tran, R. Laskowski, G. K. H. Madsen, and L. D. Marks, ''WIEN2k: An APW+lo program for calculating the properties of solids'', J. Chem. Phys. '''152''', 074101 (2020).|
link=https://doi.org/10.1063/1.5143061
link=https://doi.org/10.1063/1.5143061
}}{{
}}{{
Reference|key=tran:prb:2006|show={{{1}}}|
Reference|key=tran:prb:2006|show={{{1}}}|
bib=F. Tran, P. Blaha, K. Schwarz, ''Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides'', Phys. Rev. B '''74''', 155108 (2006).|
bib=F. Tran, P. Blaha, and K. Schwarz, ''Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides'', Phys. Rev. B '''74''', 155108 (2006).|
link=https://doi.org/10.1103/PhysRevB.74.155108
link=https://doi.org/10.1103/PhysRevB.74.155108
}}{{
}}{{
Line 1,982: Line 1,978:
}}{{
}}{{
Reference|key=lahnsteiner:prb:2022|show={{{1}}}|
Reference|key=lahnsteiner:prb:2022|show={{{1}}}|
bib=J. Lahnsteiner, M. Bokdam, Phys. Rev. B '''105''', 024302 (2022).|
bib=J. Lahnsteiner and M. Bokdam, Phys. Rev. B '''105''', 024302 (2022).|
link=https://doi.org/10.1103/PhysRevB.105.024302
link=https://doi.org/10.1103/PhysRevB.105.024302
}}{{
}}{{
Line 1,994: Line 1,990:
}}{{
}}{{
Reference|key=lahnsteiner:jpcc:2024|show={{{1}}}|
Reference|key=lahnsteiner:jpcc:2024|show={{{1}}}|
bib=J. Lahnsteiner, M. Rang, M. Bokdam, J. Phys. Chem. C '''128''', 1341 (2024).|
bib=J. Lahnsteiner, M. Rang, and M. Bokdam, J. Phys. Chem. C '''128''', 1341 (2024).|
link=https://doi.org/10.1021/acs.jpcc.3c06590
link=https://doi.org/10.1021/acs.jpcc.3c06590
}}{{
}}{{
Reference|key=souza:prl:02|show={{{1}}}|
Reference|key=souza:prl:02|show={{{1}}}|
bib=I. Souza, J. Íñiguez, D. Vanderbilt, Phys. Rev. Lett. '''89''', 117602 (2002).|
bib=I. Souza, J. Íñiguez, and D. Vanderbilt, Phys. Rev. Lett. '''89''', 117602 (2002).|
link=https://doi.org/10.1103/PhysRevLett.89.117602
link=https://doi.org/10.1103/PhysRevLett.89.117602
}}{{
}}{{
Reference|key=jinnouchi:karsai:2025|show={{{1}}}|
Reference|key=jinnouchi:karsai:2025|show={{{1}}}|
bib=R. Jinnouchi, F. Karsai, G. Kresse, Chem. Sci. '''16''', 2335 (2025).|
bib=R. Jinnouchi, F. Karsai, and G. Kresse, Chem. Sci. '''16''', 2335 (2025).|
link=https://doi.org/10.1039/D4SC03378G
link=https://doi.org/10.1039/D4SC03378G
}}{{
}}{{
Line 2,008: Line 2,004:
bib=S. Trasatti, Pure Appl. Chem., '''58''', 955 (1986).|
bib=S. Trasatti, Pure Appl. Chem., '''58''', 955 (1986).|
link=https://doi.org/10.1351/pac198658070955
link=https://doi.org/10.1351/pac198658070955
}}{{
Reference|key=ehlert:joss:2024|show={{{1}}}|
bib=S. Ehlert, ''Simple dft-d3: library first implementation of the d3 dispersion correction'', J. Open Source Softw. '''9''', 7169 (2024).|
link=https://doi.org/10.21105/joss.07169
}}{{
Reference|key=dftd4_1|show={{{1}}}|
bib=https://dftd4.readthedocs.io|
link=https://dftd4.readthedocs.io/
}}{{
Reference|key=dftd4_2|show={{{1}}}|
bib=https://github.com/dftd4|
link=https://github.com/dftd4/
}}{{
Reference|key=sdftd3_1|show={{{1}}}|
bib=https://dftd3.readthedocs.io|
link=https://dftd3.readthedocs.io/
}}{{
Reference|key=sdftd3_2|show={{{1}}}|
bib=https://github.com/dftd3|
link=https://github.com/dftd3/
}}
}}

Latest revision as of 16:05, 30 January 2026

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