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Density-gradient analysis for density functional theory: Application to atoms

1997; Wiley; Volume: 61; Issue: 5 Linguagem: Inglês

10.1002/(sici)1097-461x(1997)61

1097-461X

Ale Zupan, John P. Perdew, Kieron Burke, Mauro Caus�,

Magnetism in coordination complexes

International Journal of Quantum ChemistryVolume 61, Issue 5 p. 835-845 Properties, Dynamics, and Electronic Structure of Atoms and Molecules Density-gradient analysis for density functional theory: Application to atoms Aleš Zupan, Corresponding Author Aleš Zupan Department of Environmental Chemistry, "Jožef Stefan" Institute, Jamova 39, 61111 Ljubljana, SloveniaDepartment of Environmental Chemistry, "Jožef Stefan" Institute, Jamova 39, 61111 Ljubljana, SloveniaSearch for more papers by this authorJohn P. Perdew, John P. Perdew Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118Search for more papers by this authorKieron Burke, Kieron Burke Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118Search for more papers by this authorMauro Causà, Mauro Causà Department of Inorganic Chemistry, University of Torino, Via Pietro Giuria 5, I-10125, Torino, ItalySearch for more papers by this author Aleš Zupan, Corresponding Author Aleš Zupan Department of Environmental Chemistry, "Jožef Stefan" Institute, Jamova 39, 61111 Ljubljana, SloveniaDepartment of Environmental Chemistry, "Jožef Stefan" Institute, Jamova 39, 61111 Ljubljana, SloveniaSearch for more papers by this authorJohn P. Perdew, John P. Perdew Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118Search for more papers by this authorKieron Burke, Kieron Burke Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118Search for more papers by this authorMauro Causà, Mauro Causà Department of Inorganic Chemistry, University of Torino, Via Pietro Giuria 5, I-10125, Torino, ItalySearch for more papers by this author First published: 06 December 1998 https://doi.org/10.1002/(SICI)1097-461X(1997)61:5 3.0.CO;2-XCitations: 58AboutPDF 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 We present an analysis of local or semilocal density functionals for the exchange-correlation energy by decomposing them into their gradients rs (local Seitz radius), ζ (relative spin polarization), and s (reduced density gradient). We explain the numerical method pertaining to this kind of analysis and present results for a few atoms and ions. The atomic shell structure is prominent, and only the ranges 0 < rs < 10 and 0 < s < 3 are important. The low-density and large-gradient domains, where the approximations for the exchange-correlation energy are least trustworthy, have very little weight. © 1997 John Wiley & Sons, Inc. Citing Literature Volume61, Issue51997Pages 835-845 RelatedInformation