Work

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

Year: 2004

Type: article

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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.1824896

Authors: Julien Toulouse, François Colonna, Andreas Savin

Institutions: Centre National de la Recherche Scientifique, Laboratoire de Chimie Théorique, Université Pierre-et-Marie-Curie

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W2052993119

FWCI: 2.713

Cites: 30

Cited by: 136

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