A modified version of the electron localization function (ELF)

dc.creator	Fuentealba,
dc.date.accessioned	2018-12-20T14:37:55Z
dc.date.available	2018-12-20T14:37:55Z
dc.date.created	2018-12-20T14:37:55Z
dc.date.issued	1998
dc.identifier	International Journal of Quantum Chemistry, Volumen 69, Issue 4, 2018, Pages 559-565
dc.identifier	00207608
dc.identifier	10.1002/(SICI)1097-461X(1998)69:4<559::AID-QUA13>3.0.CO;2-V
dc.identifier	http://repositorio.uchile.cl/handle/2250/156739
dc.description.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.
dc.language	en
dc.publisher	John Wiley and Sons Inc.
dc.rights	http://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.rights	Attribution-NonCommercial-NoDerivs 3.0 Chile
dc.source	International Journal of Quantum Chemistry
dc.subject	Density functional theory
dc.subject	Electron localization
dc.title	A modified version of the electron localization function (ELF)
dc.type	Artículos de revistas