Template:Cite: Difference between revisions

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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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Reference|key=boys:1950|show={{{1}}}|
Reference|key=boys:1950|show={{{1}}}|
bib=S. Boys, ''Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system'', Proc. R. Soc. Lond. '''A200542''' 554 (1950).|
bib=S. Boys, ''Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system'', Proc. R. Soc. Lond. '''200''' 554 (1950).|
link=http://doi.org/10.1098/rspa.1950.0036
link=http://doi.org/10.1098/rspa.1950.0036
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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).|
link=https://doi.org/10.1063/5.0156657
link=https://doi.org/10.1063/5.0156657
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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).|
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).|
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}}}|
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).|
link=https://doi.org/10.1063/1.1896351
}}{{
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).|
link=https://doi.org/10.1063/1.2790019
}}{{
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).|
link=https://doi.org/10.1016/0009-2614(96)00989-X
}}{{
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).|
link=https://doi.org/10.1002/jcc.20196
}}{{
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).|
link=https://doi.org/10.1073/pnas.2201258119
}}{{
Reference|key=gygi:jctc:2023|show={{{1}}}|
bib=G. Gygi, ''All-Electron Plane-Wave Electronic Structure Calculations'', J. Chem. Theory Comput. '''19''' 1300 (2023).|
link=https://doi.org/10.1021/acs.jctc.2c01191
}}{{
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).|
link=https://doi.org/10.1063/1.3442749
}}{{
Reference|key=scpc:deSilva:2021|show={{{1}}}|
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:book:2025|show={{{1}}}|
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
}}{{
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).|
link=https://doi.org/10.1063/1.2432340
}}{{Reference|key=schwerdtfeger:2011|show={{{1}}}|
bib=P. Schwerdtfeger, ''The Pseudopotential Approximation in Electronic Structure Theory'', Chem. Phys. Chem. '''12''', 3143 (2011).|
link= https://doi.org/10.1002/cphc.201100387
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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).|
link=https://doi.org/10.1021/j100180a030
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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).|
link=https://doi.org/10.1016/0021-9991(75)90065-0
}}{{
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
}}{{
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).|
link=https://doi.org/10.1063/1.4923369
}}{{
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
}}{{
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).|
link=https://doi.org/10.1016/0009-2614(94)01128-1
}}
}}

Latest revision as of 15:07, 18 August 2025

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