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Density-FunctionalLCAO calculations for solids: Comparison between Hartree-Fock and Kohn-Sham structural properties

1994; Wiley; Volume: 52; Issue: S28 Linguagem: Inglês

10.1002/qua.560520856

1097-461X

Mauro Caus�, Ale Zupan,

Inorganic Chemistry and Materials

International Journal of Quantum ChemistryVolume 52, Issue S28 p. 633-644 Article Density–Functional LCAO calculations for solids: Comparison between Hartree–Fock and Kohn–Sham structural properties Mauro Causá, Mauro Causá Department of Inorganic, Physical, and Materials Chemistry, University of Torino, Via P. Giuria 5, 10125 Torino, ItalySearch for more papers by this authorAleš Zupan, Aleš Zupan Department of Physical and Environmental Chemistry, "Jožef Stefan" Institute, Jamova 39, 61111 Ljubljana, SloveniaSearch for more papers by this author Mauro Causá, Mauro Causá Department of Inorganic, Physical, and Materials Chemistry, University of Torino, Via P. Giuria 5, 10125 Torino, ItalySearch for more papers by this authorAleš Zupan, Aleš Zupan Department of Physical and Environmental Chemistry, "Jožef Stefan" Institute, Jamova 39, 61111 Ljubljana, SloveniaSearch for more papers by this author First published: 12/19 February 1994 https://doi.org/10.1002/qua.560520856Citations: 27AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract The Density–Functional method, with Linear Combination of Atomic Orbitals, has been applied to eight crystals: the lattice equilibrium parameters, and the lattice formation energies have been calculated at the Hartree–Fock level (HF), at the hybrid Hartree–Fock Density-Functional level (DFT/HF), and at the Kohn–Sham Density-Functional level (DFT). The band structures and the electronic charge distributions calculated at the DFT and HF levels are compared. © 1994 John Wiley & Sons, Inc. Citing Literature Volume52, IssueS28Supplement: Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods12/19 February 1994Pages 633-644 RelatedInformation