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

被引：123

作者：

Toulouse, J

Colonna, F

Savin, A

机构：

[1] CNRS, Chim Theor Lab, F-75252 Paris, France

[2] Univ Paris 06, F-75252 Paris, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 01期

关键词：

D O I：

10.1063/1.1824896

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2005 American Institute of Physics.

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页数：10

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