ELECTRON CORRELATION CONTRIBUTIONS TO ONE-ELECTRON PROPERTIES FROM FUNCTIONALS OF THE HARTREE-FOCK ELECTRON-DENSITY

被引：9

作者：

CIOSLOWSKI, J ^{[1
]}

NANAYAKKARA, A ^{[1
]}

机构：

[1] FLORIDA STATE UNIV,SUPERCOMP COMPUTAT RES INST,TALLAHASSEE,FL 32306

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 07期

关键词：

D O I：

10.1063/1.466017

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：

Equations for the electron correlation contributions to one-electron properties calculated with correlation energy functionals of the Hartree-Fock density are derived. For any functional that is of an explicitly algebraic form, these contributions are limited to the occupied-virtual block of the one-electron density matrix. This deficiency results in very poor values of one-electron properties, as demonstrated by numerical examples. Implications of these observations to the future of the density functional theory (DFT)-based electronic structure methods are discussed.

引用

页码：5163 / 5166

页数：4

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