Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 1, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.1824896
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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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