Local density approximation for long-range or for short-range energy functionals?

被引:23
|
作者
Toulouse, Julien
Savin, Andreas
机构
[1] CNRS, Chim Theor Lab, F-75252 Paris, France
[2] Univ Paris 06, F-75252 Paris, France
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 762卷 / 1-3期
关键词
density functional theory; local density approximation; long-range energy functional; short-range energy functional;
D O I
10.1016/j.theochem.2005.10.014
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like the local density approximation. The present paper tries to shed some light upon the best way to do it by comparing the accuracy of the local density approximation with accurate results for the He atom. (c) 2005 Elsevier B.V. All rights reserved.
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页码:147 / 150
页数:4
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