A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations

被引：181

作者：

Zicovich-Wilson, CM

Dovesi, R

Saunders, VR

机构：

[1] Univ Turin, Dipartimento CIFM, I-10125 Turin, Italy

[2] INFM, Unita Torino, I-10125 Turin, Italy

[3] CLRC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 21期

关键词：

D O I：

10.1063/1.1415745

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：

A method for obtaining spatially localized crystalline orbitals starting from delocalized Bloch functions is proposed. The method, that has been implemented in the LCAO CRYSTAL code, is intrinsic and general for nonconducting systems, and provides a set of well localized Wannier functions that can be used for applications that take advantage of their localized character. Examples are given that illustrate the performances and efficiency of the proposed scheme. (C) 2001 American Institute of Physics.

引用

页码：9708 / 9719

页数：12

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