PULAY-TYPE FORMULA FOR SURFACE STRESS IN A LOCAL-DENSITY-FUNCTIONAL, LINEAR COMBINATION OF ATOMIC ORBITALS, ELECTRONIC-STRUCTURE CALCULATION

被引：26

作者：

FEIBELMAN, PJ

机构：

[1] Sandia National Laboratories, Albuquerque

来源：

PHYSICAL REVIEW B | 1991年 / 44卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.44.3916

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A formula for surface stress is derived, for self-consistent linear combination of atomic orbitals calculations of surface electronic structure. The formula yields the exact strain derivative of the energy for any choice of localized-orbital basis.

引用

页码：3916 / 3925

页数：10

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