English

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

Chemical Physics 2009-11-10 v1 Atomic Physics

Abstract

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.

Keywords

Cite

@article{arxiv.physics/0410122,
  title  = {Short-range exchange and correlation energy density functionals: beyond the local density approximation},
  author = {Julien Toulouse and Francois Colonna and Andreas Savin},
  journal= {arXiv preprint arXiv:physics/0410122},
  year   = {2009}
}

Comments

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