Ionization potentials from the extended Koopmans' theorem applied to density matrix functional theory

被引：57

作者：

Pernal, K

Cioslowski, J

机构：

[1] Free Univ Amsterdam, Sect Theoret Chem, NL-1081 HV Amsterdam, Netherlands

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

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 412卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.06.103

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：

The Lagrangian matrix of the density matrix functional theory (DMFT) is shown to be identical with the generalized Fock matrix that enters the extended Koopmans' theorem (EKT), opening an avenue to computations of ionization potentials that avoids multiple energy-difference calculations. The performance of this new DMFT-EKT formalism is demonstrated with the 'primitive' DMFT functionals as an example. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：71 / 75

页数：5

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