Symmetry-adapted localized Wannier functions suitable for periodic local correlation methods

被引：47

作者：

Casassa, Silvia

Zicovich-Wilson, Claudio M.

Pisani, Cesare

机构：

[1] Univ Autonoma Estado Morelos, Fac Ciencias, Cuernavaca 62210, Morelos, Mexico

[2] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy

[3] Univ Turin, Ctr Excellence NIS, I-10125 Turin, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2006年 / 116卷 / 4-5期

关键词：

D O I：

10.1007/s00214-006-0119-z

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 scheme for the a posteriori symmetrization of a set of localized Wannier functions is presented and illustrated with some examples. The method has been implemented in the periodic code CRYSTAL using the LCAO approach and it is shown that they can be useful in the computational implementation of periodic local correlation methods. The resulting functions feature very accurate symmetry correspondences without a significant loss of the original localization properties.

引用

页码：726 / 733

页数：8

共 21 条

[1] Electronic structure characterization of six semiconductors through their localized Wannier functions [J].