Maximally localized Wannier functions for simulations with supercells of general symmetry

被引：101

作者：

Silvestrelli, PL ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.59.9703

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The maximally localized Wannier function method, in the version specifically developed to study disordered and isolated systems with simple-cubic supercells, is generalized for applications with supercells of general symmetry. Analysis of the localized Wannier functions in the water molecule demonstrates the effectiveness of the new algorithm. [S0153-1829(99)01015-2].

引用

页码：9703 / 9706

页数：4

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