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Reference|key=ryckaertt:jcp:1977|show={{{1}}}|   
Reference|key=ryckaertt:jcp:1977|show={{{1}}}|   
bib=J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).|   
bib=J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. '''23''', 327 (1977).|   
link=http://dx.doi.org/10.1016/0021-9991(77)90098-5
link=http://dx.doi.org/10.1016/0021-9991(77)90098-5
}}{{
}}{{
Reference|key=rozzi:prb:2006|show={{{1}}}|   
Reference|key=rozzi:prb:2006|show={{{1}}}|   
bib=C. A. Rozzi, D. Varsano, A. Marini, E. K. Gross, A. J. Rubio, Phys. Rev. B 73(20), 20511 (2006).|   
bib=C. A. Rozzi, D. Varsano, A. Marini, E. K. Gross, A. J. Rubio, Phys. Rev. B '''73''', 20511 (2006).|   
link=https://doi.org/10.1103/PhysRevB.73.205119
link=https://doi.org/10.1103/PhysRevB.73.205119
}}{{
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link=https://doi.org/10.1103/PhysRevB.96.075448
link=https://doi.org/10.1103/PhysRevB.96.075448
}}{{
}}{{
Reference|key=vijay:arxiv:2024|show={{{1}}}|   
Reference|key=vijay:prb:2025|show={{{1}}}|   
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse, arxiv (2024).|   
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).|   
link=
link=https://doi.org/10.1103/cd6s-cdkf
https://doi.org/10.48550/arXiv.2501.02435
}}{{
}}{{
Reference|key=ihm:jpcss:1979|show={{{1}}}|   
Reference|key=ihm:jpcss:1979|show={{{1}}}|   
bib=J. Ihm, A. Zunger, M. L. Cohen, Journal of Physics C: Solid State Physics 12(21), 4409 (1979).|   
bib=J. Ihm, A. Zunger, M. L. Cohen, Journal of Physics C: Solid State Physics '''12''', 4409 (1979).|   
link=https://doi.org/10.1088/0022-3719/12/21/009
link=https://doi.org/10.1088/0022-3719/12/21/009
}}{{
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Reference|key=ponce:jcp:2015|show={{{1}}}|   
Reference|key=ponce:jcp:2015|show={{{1}}}|   
bib=S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, ''Temperature dependence of the electronic structure of semiconductors and insulators'', J. Chem. Phys. 143 (10), 102813 (2015).|   
bib=S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, ''Temperature dependence of the electronic structure of semiconductors and insulators'', J. Chem. Phys. '''143 (10)''', 102813 (2015).|   
link=https://doi.org/10.1063/1.4927081
link=https://doi.org/10.1063/1.4927081
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Reference|key=giustino:rmp:2017|show={{{1}}}|   
Reference|key=giustino:rmp:2017|show={{{1}}}|   
bib=F. Giustino, ''Electron-phonon interactions from first principles'', Rev. Mod. Phys. 89, 015003 (2017).|   
bib=F. Giustino, ''Electron-phonon interactions from first principles'', Rev. Mod. Phys. '''89''', 015003 (2017).|   
link=https://doi.org/10.1103/RevModPhys.89.015003
link=https://doi.org/10.1103/RevModPhys.89.015003
}}{{
}}{{
Reference|key=allen:jpcss:1976|show={{{1}}}|   
Reference|key=allen:jpcss:1976|show={{{1}}}|   
bib=P. B. Allen and V. Heine, ''Theory of the temperature dependence of electronic band structures'', J. Phys. C: Solid State Phys. 9 2305 (1976).|
bib=P. B. Allen and V. Heine, ''Theory of the temperature dependence of electronic band structures'', J. Phys. C: Solid State Phys. '''9''', 2305 (1976).|
link=https://doi.org/10.1088/0022-3719/9/12/013
link=https://doi.org/10.1088/0022-3719/9/12/013
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Reference|key=allen:prb:1981|show={{{1}}}|   
Reference|key=allen:prb:1981|show={{{1}}}|   
bib=P. B. Allen and M. Cardona, ''Theory of the temperature dependence of the direct gap of germanium'', Phys. Rev. B 23, 1495 (1981).|
bib=P. B. Allen and M. Cardona, ''Theory of the temperature dependence of the direct gap of germanium'', Phys. Rev. B '''23''', 1495 (1981).|
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link=https://doi.org/10.1103/PhysRevB.23.1495
}}{{
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}}{{
}}{{
Reference|key=sharma:jctc:2018|show={{{1}}}|  
Reference|key=sharma:jctc:2018|show={{{1}}}|  
bib=Sharma, S., Gross, E. K. U., Sanna, A., and Dewhurst, J. K., ''Source-free exchange-correlation magnetic fields in density functional theory'', J. Chem. Theory Comput., '''14'''(3), 1247-1253 (2018).|  
bib=Sharma, S., Gross, E. K. U., Sanna, A., and Dewhurst, J. K., ''Source-free exchange-correlation magnetic fields in density functional theory'', J. Chem. Theory Comput., '''14''', 1247-1253 (2018).|  
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}}{{
Reference|key=dunning:1989|show={{{1}}}|
Reference|key=dunning:1989|show={{{1}}}|
bib=T. Dunning, ''Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen'', J. Chem. Phys. '''90''' 1007 (1989).|
bib=T. Dunning, ''Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen'', J. Chem. Phys. '''90''', 1007 (1989).|
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Reference|key=weigend:ahlrichs:2005|show={{{1}}}|
Reference|key=weigend:ahlrichs:2005|show={{{1}}}|
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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).|
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Reference|key=jensen:2001|show={{{1}}}|
Reference|key=jensen:2001|show={{{1}}}|
bib=F. Jensen, ''Polarization consistent basis sets: Principles'', J. Chem. Phys. '''115''' 9113 (2001).|
bib=F. Jensen, ''Polarization consistent basis sets: Principles'', J. Chem. Phys. '''115''', 9113 (2001).|
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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, 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).|
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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, G. Scuseria, ''The connection between self-interaction and static correlation: a random phase approximation perspective'', Mol. Phys. '''108''', 2511 (2010).|
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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, 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
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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, M. Scheffler, ''Random-phase approximation and its applications in computational chemistry and materials science'', J. Mater. Sci. '''47''', 7447 (2012).|
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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, A. Grüneis, ''Coupled Cluster Theory in Materials Science'', Front. Mater. '''6''', 123:1 (2019).|
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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, A. Grüneis, ''Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit'', Phys. Rev. X '''8''', 021043 (2018).|
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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, A. Michaelides, ''Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments'', J. Am. Chem. Soc. '''145''', 25372 (2023).|
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Reference|key=foulkes:rmp:2001|show={{{1}}}|
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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, G. Rajagopal, ''Quantum Monte Carlo simulations of solids'', Rev. Mod. Phys. '''77''', 33 (2001).|
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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, G. Kresse, ''Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids'' J. Chem. Phys. '''159''', 044109 (2023).|
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Reference|key=lischka:cr:2018|show={{{1}}}|
Reference|key=lischka:cr:2018|show={{{1}}}|
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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).|
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Reference|key=festa:jcp:2005|show={{{1}}}|
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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).|
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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).|
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bib=G. Gygi, ''All-Electron Plane-Wave Electronic Structure Calculations'', J. Chem. Theory Comput. '''19''' 1300 (2023).|
bib=G. Gygi, ''All-Electron Plane-Wave Electronic Structure Calculations'', J. Chem. Theory Comput. '''19''', 1300 (2023).|
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Revision as of 08:44, 26 November 2025

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