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
收藏
页码：3916 / 3925
页数：10
相关论文
共 22 条
123