Symmetrization of atomic forces within the full-potential linearized augmented-plane-wave method

被引：15

作者：

DiPomponio, A

Continenza, A

Podloucky, R

Vackar, J

机构：

[1] UNIV LAQUILA,DIPARTIMENTO FIS,INFM,I-67010 LOC COPPITO,LAQUILA,ITALY

[2] UNIV VIENNA,INST PHYS CHEM,A-1090 VIENNA,AUSTRIA

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.53.9505

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A simple method, based on symmetry arguments, for the correct evaluation of the Pulay correction to the atomic forces is presented. The relevant equations are determined within the full-potential linearized augmented plane wave method and generalized to any computational method based on localized basis functions sets.

引用

收藏

页码：9505 / 9508

页数：4

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