Short-range exchange and correlation energy density functionals: beyond the local-density approximation

We propose approximations which go beyond the local-density approximation for the short-range exchange and correlation density functionals appearing in a multideterminantal extension of the Kohn-Sham scheme. A first approximation consists of defining locally the range of the interaction in the corre...

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Veröffentlicht in:The Journal of chemical physics 2005-01, Vol.122 (1), p.14110-14110
Hauptverfasser: Toulouse, Julien, Colonna, François, Savin, Andreas
Format: Artikel
Sprache:eng
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Zusammenfassung:We propose approximations which go beyond the local-density approximation for the short-range exchange and correlation density functionals appearing in a multideterminantal extension of the Kohn-Sham scheme. A first approximation consists of defining locally the range of the interaction in the correlation functional. Another approximation, more conventional, is based on a gradient expansion of the short-range exchange-correlation functional. Finally, we also test a short-range generalized-gradient approximation by extending the Perdew-Burke-Ernzerhof exchange-correlation functional to short-range interactions.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1824896