Faddeev Random Phase Approximation for molecules

被引：1

作者：

Degroote, Matthias ^{[1
]}

Van Neck, Dimitri ^{[1
]}

Barbieri, Carlo ^{[2
]}

机构：

[1] Univ Ghent, Ctr Mol Modeling, B-9052 Zwijnaarde, Belgium

[2] Univ Surrey, Fac Engn & Phys Sci, Dept Phys, Guildford GU2 7XH, Surrey, England

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2011年 / 182卷 / 09期

关键词：

Quantum chemistry; Green's function; RPA; FRPA; ELECTRON;

D O I：

10.1016/j.cpc.2010.10.024

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The Faddeev Random Phase Approximation is a Green's function technique that makes use of Faddeev-equations to couple two-particle-one-hole and two-hole-one-particle excitations to the single-particle spectrum. Solving these equations implies an infinite partial summation of the perturbation expansion of the self energy. This method goes beyond the third-order Algebraic Diagrammatic Approximation by treating both the particle-hole and particle-particle interactions at the Random Phase Approximation-level. This paper presents the first results of our calculations for diatomic molecules. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1995 / 1998

页数：4

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