First-principles density-functional calculations using localized spherical-wave basis sets

被引：17

作者：

Gan, CK ^{[1
]}

Haynes, PD ^{[1
]}

Payne, MC ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.63.205109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of lineal scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this basis set are fully investigated on systems such as molecules and bulk crystalline silicon. We find that the results are in good agreement with those obtained using the extended plane-wave basis set. Since the spherical-wave basis set is accurate, easy to handle, relatively small, and can be systematically improved, we expect it to be of use in other applications.

引用

页数：8

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