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Please use this identifier to cite or link to this item: http://hdl.handle.net/1813/5580
Title: Generalized gradient approximations to density functional theory: comparison with exact results
Authors: Filippi, Claudia
Gonze, Xavier
Umrigar, C.J.
Keywords: theory center
Issue Date: Jun-1996
Publisher: Cornell University
Citation: http://techreports.library.cornell.edu:8081/Dienst/UI/1.0/Display/cul.tc/96-249
Abstract: In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the corresponding approximate quantities. Four systems are used as illustrative examples: the model system of two electrons in a harmonic potential and the De, Be and Ne atoms. A new ingredient in the paper is the separation of the exchange-correlation potential into exchange and correlation according to the density functional theory definition.
URI: http://hdl.handle.net/1813/5580
Appears in Collections:Cornell Theory Center Technical Reports

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