EXCHANGE-CORRELATION FUNCTIONAL FOR ATOMS AND MOLECULES

被引：58

作者：

LEE, C

PARR, RG

机构：

[1] Department of Chemistry, University of North Carolina, Chapel Hill

来源：

PHYSICAL REVIEW A | 1990年 / 42卷 / 01期

关键词：

D O I：

10.1103/PhysRevA.42.193

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Formally exact formulas are generated for the exchange-correlation energy of an electronic system, of X type, of Wigner-like form, and gradient-corrected versions of each. Parameters in the several alternative formulas are determined by least-squares fitting of the actual exchange-correlation energies for ten atoms, from He to Ar. © 1990 The American Physical Society.

引用

页码：193 / 200

页数：8

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