Approximate one-matrix functionals for the electron-electron repulsion energy from geminal theories

被引：35

作者：

Cioslowski, J ^{[1
]}

Pernal, K

Buchowiecki, M

机构：

[1] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA

[2] Univ Szczecin, Inst Phys, PL-70451 Szczecin, Poland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 13期

关键词：

D O I：

10.1063/1.1604375

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 simple extension of the antisymmetrized product of strongly orthogonal geminals theory produces a "JK-only" one-matrix functional for the electron-electron repulsion energy of a closed-shell system that is exact for two-electron singlet ground states, size-extensive, and incorporates some intergeminal correlation and thus dispersion effects. The functional is defined only for one-matrices with occupation numbers that can be arranged into sets with elements that sum up to two. Its possible generalizations are discussed. (C) 2003 American Institute of Physics.

引用

页码：6443 / 6447

页数：5

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