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

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

2004-10-18

arxiv.org/abs/physics/0410122v1

J. Chem. Phys. 122, 014110 (2005)

Physics

Chemical Physics

11 pages, 13 figures, to be published in J. Chem. Phys

Scientific paper

10.1063/1.1824896

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