Short-range exchange and correlation energy density functionals: beyond the local-density approximation.
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.
Toulouse
Julien
J
Laboratoire de Chimie Théorique, Centre National de la Recherche Scientifique et Université Pierre et Marie Curie, 4 place Jussieu, 75252 Paris, France.
Colonna
François
F
Savin
Andreas
A