Generalized gradient approximations to density functional theory: comparison with exact results
凝聚态物理
2007-05-23 v1
摘要
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the corresponding approximate quantities. Four systems are used as illustrative examples: the model system of two electrons in a harmonic potential and the He, Be and Ne atoms. A new ingredient in the paper is the separation of the exchange-correlation potential into exchange and correlation according to the density functional theory definition.
关键词
引用
@article{arxiv.cond-mat/9607046,
title = {Generalized gradient approximations to density functional theory: comparison with exact results},
author = {Claudia Filippi and Xavier Gonze and C. J. Umrigar},
journal= {arXiv preprint arXiv:cond-mat/9607046},
year = {2007}
}