Local-spin-density functional for multideterminant density functional theory
材料科学
2009-11-11 v2 化学物理
摘要
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range coulombic tail. This allows us to construct an analytic local-spin-density exchange-correlation functional appropriate to new, multideterminantal versions of the density functional theory, where quantum chemistry and approximate exchange-correlation functionals are combined to optimally describe both long- and short-range electron correlations.
引用
@article{arxiv.cond-mat/0601343,
title = {Local-spin-density functional for multideterminant density functional theory},
author = {Simone Paziani and Saverio Moroni and Paola Gori-Giorgi and Giovanni B. Bachelet},
journal= {arXiv preprint arXiv:cond-mat/0601343},
year = {2009}
}
备注
revised version, ti appear in PRB