Efficient, long-range correlation from occupied wave functions only

被引：8

作者：

Gould, Tim ^{[1
]}

Dobson, John F. ^{[1
]}

机构：

[1] Griffith Univ, Queensland Micro & Nanotechnol Ctr, Nathan, Qld 4111, Australia

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 24期

关键词：

DENSITY FUNCTIONALS; ENERGY;

D O I：

10.1103/PhysRevB.84.241108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Via continuum mechanics [J. Tao, X. Gao, G. Vignale, and I. V. Tokatly, Phys. Rev. Lett. 103, 086401 (2009)] with direct random phase approximation (dRPA) screening, we develop a numerically efficient general-geometry electronic exchange-correlation energy functional. It gives correct asymptotic power laws for dispersion interactions between insulators or metals. As a numerical example we obtain the full binding energy curves (epsilon) over bar (D) for parallel metal slabs of small but finite thickness: At all separations D our (epsilon) over bar (D) agrees better with full dRPA correlation calculations than does the local density approximation, while being much more efficient than full dRPA correlation.

引用

页数：5

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