Density-matrix functional method for electronic properties of impurities

被引：19

作者：

Hennig, RG ^{[1
]}

Carlsson, AE ^{[1
]}

机构：

[1] Washington Univ, Dept Phys, St Louis, MO 63130 USA

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.63.115116

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We develop a density-matrix correlation-energy functional suitable for treating impurity sites with strong electronic correlations. The functional is based on a rigorous theorem about the form of such functionals as well as an exact inequality for the exchange-correlation energy. It is validated by comparison with exact results for small clusters, and is used to treat the electronic properties of an Anderson impurity in a random alloy.

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