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  5. Generalized gradient approximations to density functional theory: comparison with exact results

Generalized gradient approximations to density functional theory: comparison with exact results

File(s)
96-249.pdf (917.37 KB)
96-249.ps (1.26 MB)
Permanent Link(s)
https://hdl.handle.net/1813/5580
Collections
Cornell Theory Center Technical Reports
Author
Filippi, Claudia
Gonze, Xavier
Umrigar, C.J.
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.

Date Issued
1996-06
Publisher
Cornell University
Keywords
theory center
Previously Published as
http://techreports.library.cornell.edu:8081/Dienst/UI/1.0/Display/cul.tc/96-249
Type
technical report

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