DENSITY-MATRIX ELECTRONIC-STRUCTURE METHOD WITH LINEAR SYSTEM-SIZE SCALING

被引：635

作者：

LI, XP

NUNES, RW

VANDERBILT, D

机构：

[1] Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08855-0849

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.47.10891

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We introduce a method for the solution of the electronic-structure problem in the independent-electron approximation. The method is based upon a variational solution for the density matrix, which is truncated to zero beyond a real-space radius R(c), and becomes exact as R(c) --> infinity. Most importantly, the computer time scales only linearly with system size. The method is tested in the context of tight-binding models in one and three dimensions.

引用

页码：10891 / 10894

页数：4

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