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A modified version of the electron localization function (ELF)

1998; Wiley; Volume: 69; Issue: 4 Linguagem: Inglês

10.1002/(sici)1097-461x(1998)69

1097-461X

Patricio Fuentealba,

Porphyrin and Phthalocyanine Chemistry

International Journal of Quantum ChemistryVolume 69, Issue 4 p. 559-565 A modified version of the electron localization function (ELF) P. Fuentealba, Corresponding Author P. Fuentealba Departamento de Física and Centro de Mecánica Cuántica Aplicada (CMCA), Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago de Chile, ChileDepartamento de Física and Centro de Mecánica Cuántica Aplicada (CMCA), Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago de Chile, ChileSearch for more papers by this author P. Fuentealba, Corresponding Author P. Fuentealba Departamento de Física and Centro de Mecánica Cuántica Aplicada (CMCA), Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago de Chile, ChileDepartamento de Física and Centro de Mecánica Cuántica Aplicada (CMCA), Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago de Chile, ChileSearch for more papers by this author First published: 06 December 1998 https://doi.org/10.1002/(SICI)1097-461X(1998)69:4 3.0.CO;2-VCitations: 17AboutPDF 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 Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to implement a modified version of the electron localization function (ELF). Its principal differences with the original ELF are that it does not depend on the orbitals and it reduces to zero when the distance r to the nucleus goes to 0 or infinity. Otherwise, it reproduces all the properties of the ELF function. However, the conceptual interpretation of ELF as coming from the pair probability is lost. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 559–565, 1998 Citing Literature Volume69, Issue4Special Issue: Symposium on Density Functional Theory and Applications (Part II of II)1998Pages 559-565 RelatedInformation