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Reference|key=kerber:jcc:08|show={{{1}}}|  
Reference|key=kerber:jcc:08|show={{{1}}}|  
bib=T. Kerber and J. Sauer, J. Comput. Chem. '''29''', 2088 (2008).|
bib=T. Kerber, M. Sierka, and J. Sauer, J. Comput. Chem. '''29''', 2088 (2008).|
link=https://doi.org/10.1002/jcc.21069
link=https://doi.org/10.1002/jcc.21069
}}{{
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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}}}| 
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link=https://doi.org/10.1088/0022-3719/9/12/013
}}{{
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).|
link=https://doi.org/10.1103/PhysRevB.23.1495
}}{{
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Reference|key=tao:prl:2016|show={{{1}}}|
Reference|key=tao:prl:2016|show={{{1}}}|
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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'', Journal of chemical theory and computation, '''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'''(3), 1247-1253 (2018).|  
link=https://.doi.org/10.1021/acs.jctc.7b01049
link=https://.doi.org/10.1021/acs.jctc.7b01049
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Reference|key=guy:arxiv:2024|show={{{1}}}|  
Reference|key=guy:arxiv:2024|show={{{1}}}|  
bib=Moore, G. C., Horton, M. K., Kaplan, A. D., Griffin, S. M., Persson, K. A. ''Realistic non-collinear ground states of solids with source-free exchange correlation functional'', arXiv:2310.00114v2 (2024).|  
bib=Moore, G. C., Horton, M. K., Kaplan, A. D., Ashour, O. A., Griffin, S. M., Persson, K. A. ''Noncollinear ground states of solids with a source-free exchange correlation functional'', Phys. Rev. B, '''111''', 094417 (2025).|  
link=https://arxiv.org/abs/2310.00114
link=https://doi.org/10.1103/PhysRevB.111.094417
}}{{
}}{{
Reference|key=guy:patch:2024|show={{{1}}}|  
Reference|key=guy:patch:2024|show={{{1}}}|  
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bib=M. Chagas de Silva, M. Lorke, B. Aradi, M. Farzalipour Tabriz, T. Frauenheim, Angel Rubio, D. Rocca and P. Deák, ''Self-consistent potential correction for charged periodic systems'', Phys. Rev. Lett. '''126''', 076401 (2021).|link=https://doi.org/10.1103/PhysRevLett.126.076401
bib=M. Chagas de Silva, M. Lorke, B. Aradi, M. Farzalipour Tabriz, T. Frauenheim, Angel Rubio, D. Rocca and P. Deák, ''Self-consistent potential correction for charged periodic systems'', Phys. Rev. Lett. '''126''', 076401 (2021).|link=https://doi.org/10.1103/PhysRevLett.126.076401
}}{{
}}{{
Reference|key=bucko:2025|show={{{1}}}|
Reference|key=bucko:book:2025|show={{{1}}}|
bib= T. Bučko, ''Investigating chemical reactions with VASP - A practical guide'', Comenius University Bratislava (2025), p.50-51.|
bib= T. Bučko, ''Investigating chemical reactions with VASP - A practical guide'', Comenius University Bratislava (2025), p.50-51.|
link=https://stella.uniba.sk/texty/PRIF_TB_investigating_chemical_reactions_vasp.pdf
link=https://stella.uniba.sk/texty/PRIF_TB_investigating_chemical_reactions_vasp.pdf
}}{{
Reference|key=branduari:parrinello:2007|show={{{1}}}|
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bib=P. Schwerdtfeger, ''The Pseudopotential Approximation in Electronic Structure Theory'', Chem. Phys. Chem. '''12''', 3143 (2011).|
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Reference|key=davidson:1975|show={{{1}}}|
bib=E. Davidson, ''The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices'', J. Comput. Phys, '''17''', 87-94 (1975).|
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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).|
link=https://doi.org/10.1007/978-3-642-93385-1
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Reference|key=head-gordon:2015|show={{{1}}}|
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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).|
link=https://doi.org/10.1063/1.4830405
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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).|
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Reference|key=Freysoldt2014|show={{{1}}}|
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Latest revision as of 13:10, 24 October 2025

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