Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation

被引：234

作者：

Toulouse, Julien ^{[1
,2
]}

Gerber, Iann C. ^{[3
]}

Jansen, Georg ^{[4
]}

Savin, Andreas ^{[1
,2
]}

Angyan, Janos G. ^{[5
,6
]}

机构：

[1] Univ Paris 06, Chim Theor Lab, F-75005 Paris, France

[2] CNRS, F-75005 Paris, France

[3] Univ Toulouse, INSA UPS, LPCNO, F-31077 Toulouse, France

[4] Univ Duisburg Essen, Fachbereich Chem, D-45117 Essen, Germany

[5] Nancy Univ, Inst Jean Barriol, CRM2, F-54506 Vandoeuvre Les Nancy, France

[6] CNRS, F-54506 Vandoeuvre Les Nancy, France

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 102卷 / 09期

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; EXCHANGE-CORRELATION ENERGY; ELECTRON-GAS; FORCES; SURFACE; DIMERS; ATOMS;

D O I：

10.1103/PhysRevLett.102.096404

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density-functional and long-range random phase approximations. This method corrects several shortcomings of the standard random phase approximation and it is particularly well suited for describing weakly bound van der Waals systems, as demonstrated on the challenging cases of the dimers Be(2) and Ne(2).

引用

页数：4

共 37 条

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