A first-principles calculational method for the magnetic impurity problem based on a density-matrix functional theory

被引：4

作者：

Kusakabe, K. ^{[1
]}

Takahashi, M. ^{[1
]}

Suzuki, N. ^{[1
]}

机构：

[1] Osaka Univ, Grad Sch Engn Sci, Toyonaka, Osaka 5608531, Japan

来源：

PHYSICA B-CONDENSED MATTER | 2006年 / 378-80卷 / SPEC. ISS.期

基金：

日本学术振兴会;

关键词：

Kondo problem; density functional theory; density-matrix functional theory;

D O I：

10.1016/j.physb.2006.01.101

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

To perform the first-principles calculation of a non-uniform electron system with both localized and delocalized electrons, we have developed a calculational method based on a newly developed density-matrix functional theory. Our scheme is based on a recent rigorous result on uniqueness of an effective impurity Anderson model which reproduces a positive-definite density-density correlation as well as the single electron density. A tractable algorithm to determine the U term using estimation of an impurity problem by the transcorrelated method is proposed. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：271 / 272

页数：2

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