Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

被引：0
|
作者：
Silvia Casassa
Claudio M. Zicovich-Wilson
Cesare Pisani
机构：
[1] Università di Torino,Dipartimento Chimica IFM and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces)
[2] Universidad Autónoma del Estado de Morelos,Facultad de Ciencias
来源：
Theoretical Chemistry Accounts | 2006年 / 116卷
关键词：
Chem Phys; Triple Bond; Local Correlation; Symmetry Operator; Wannier Function;
D O I：
暂无
中图分类号：
学科分类号：
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.
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页码：726 / 733
页数：7
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