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

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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.

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1996-06

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Cornell University

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theory center

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http://techreports.library.cornell.edu:8081/Dienst/UI/1.0/Display/cul.tc/96-249

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technical report

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