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Journal Articles Journal of Chemical Physics Year : 2004

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

Julien Toulouse
Francois Colonna
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Abstract

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.
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Dates and versions

hal-00981845 , version 1 (22-04-2014)

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Julien Toulouse, Francois Colonna, Andreas Savin. Short-range exchange and correlation energy density functionals: Beyond the local-density approximation. Journal of Chemical Physics, 2004, 122, pp.014110. ⟨10.1063/1.1824896⟩. ⟨hal-00981845⟩
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