APPLICATION OF ADAPTIVE CURVILINEAR COORDINATES TO THE ELECTRONIC-STRUCTURE OF SOLIDS

被引：40
|
作者：
HAMANN, DR
机构：
[1] AT and T Bell Laboratories, Murray Hill, NJ 07974
来源：
PHYSICAL REVIEW B | 1995年 / 51卷 / 11期
关键词：
D O I：
10.1103/PhysRevB.51.7337
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Adaptive coordinates are shown to be effective in allowing the accurate calculation of structures and interatomic forces for solids containing first-row atoms using relatively small orthonormal sets of basis functions. Several polymorphs of SiO2 are studied as illustrative test cases. © 1995 The American Physical Society.
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页码：7337 / 7340
页数：4
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