AN ENERGY FUNCTIONAL OF ELECTRON-PAIR DENSITY

被引：19

作者：

KOGA, T

机构：

[1] Department of Applied Chemistry, Muroran Institute of Technology, Muroran

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 08期

关键词：

D O I：

10.1063/1.459581

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 electron-pair (or intracule) density is the probability density function for an interelectronic vector and is intimately related to the electron correlation in many-electron systems. Based on the local scaling method, a theory is presented for the direct variational determination of the electron-pair density. Illustrative applications are given for the ground state of the helium atom. Simple electron-pair density functions are reported which compare quantitatively with the exact density. © 1990 American Institute of Physics.

引用

页码：5856 / 5861

页数：6

共 18 条

[1]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[2] ELECTRON CORRELATION IN GROUND STATE OF HELIUM [J].