EXTENSION OF THE LOCAL-SPIN-DENSITY EXCHANGE-CORRELATION APPROXIMATION TO MULTIPLET STATES

被引：47
作者：
BECKE, AD
SAVIN, A
STOLL, H
机构：
[1] UNIV PARIS 06,CNRS,DYNAM INTERACT MOLEC LAB,PARIS,FRANCE
[2] UNIV STUTTGART,INST THEORET CHEM,D-70569 STUTTGART,GERMANY
来源：
THEORETICA CHIMICA ACTA | 1995年 / 91卷 / 3-4期
关键词：
DENSITY-FUNCTIONAL THEORY; MULTIPLETS;
D O I：
10.1007/BF01114982
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：
We investigate a simple generalization of the local-spin-density exchange-correlation approximation of density-functional theory from single to multi-determinantal states. The method is explicitly spin independent and trivially preserves multiplet spin degeneracies. Tests on multiplet splittings in a variety of low-lying configurations of first-row atoms and ions are presented.
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页码：147 / 156
页数：10
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