DENSITY FUNCTIONALS FOR EXCHANGE AND CORRELATION ENERGIES - EXACT CONDITIONS AND COMPARISON OF APPROXIMATIONS

被引：56

作者：

LEVY, M

PERDEW, JP

机构：

[1] TULANE UNIV,DEPT PHYS,NEW ORLEANS,LA 70118

[2] TULANE UNIV,QUANTUM THEORY GRP,NEW ORLEANS,LA 70118

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 49卷 / 04期

关键词：

D O I：

10.1002/qua.560490416

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 set of exact conditions is compiled for the purpose of developing and testing approximations for the exchange-correlation energy as a functional of the electron density. Special emphasis is placed upon recently developed density-scaling relationships. Commonly used generalized gradient approximations are compared against several of these conditions. A direct tabular comparison of these functionals (not of calculated properties) with one another is also made. (C) 1994 John Wiley & Sons, Inc.

引用

页码：539 / 548

页数：10

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