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

Claudia Filippi, Xavier Gonze, C. J. Umrigar

Research output: Contribution to journalArticlepeer-review

45 Citations (Scopus)

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 He, 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.

Original languageEnglish
Pages (from-to)295-326
Number of pages32
JournalTheoretical and Computational Chemistry
Volume4
Issue numberC
DOIs
Publication statusPublished - 1996
Externally publishedYes

Fingerprint

Dive into the research topics of 'Generalized gradient approximations to density functional theory: Comparison with exact results'. Together they form a unique fingerprint.

Cite this