Short-range exchange and correlation energy density functionals: beyond the local density approximation
化学物理
2009-11-10 v1 原子物理
摘要
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.
关键词
引用
@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}
}
备注
11 pages, 13 figures, to be published in J. Chem. Phys