Separation of strong (bond-breaking) from weak (dynamical) correlation

被引：30

作者：

Kutzelnigg, Werner ^{[1
]}

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

来源：

CHEMICAL PHYSICS | 2012年 / 401卷

关键词：

Coupled-cluster (CC); Antisymmetrized product of strongly Orthogonal geminals (APSG); Generalized valence bond (GVB): spinfree Density cumulants; Strong and weak correlation; Lie algebra; NATURAL EXPANSION COEFFICIENTS; ELECTRON CORRELATION; BRILLOUIN CONDITIONS; PAIR APPROXIMATION; WAVE; ORBITALS; ENERGY; SPACE; ORDER; ATOMS;

D O I：

10.1016/j.chemphys.2011.10.020

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：

A CC (coupled-cluster) ansatz based on a GVB (generalized valence bond) or an APSG (antisymmetrized product of strongly orthogonal geminals) reference function arises naturally if one tries to treat strong correlations exactly (to infinite order), and weak correlations by TCC (traditional coupled cluster) theory. This ansatz is proposed as an alternative to MC-CC (multi-configuration coupled cluster) theory. One uses especially that APSG and GVB are of CC type, but allow to combine separability with the variation principle. The energy and the stationarity conditions are formulated in terms of spinfree density cumulants. The replacement operators corresponding to the APSG ansatz generate a Lie algebra which is a subalgebra of that of all replacement operators. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：119 / 124

页数：6

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