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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