Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method

被引：87

作者：

Kotani, Takao ^{[1
]}

van Schilfgaarde, Mark ^{[2
]}

机构：

[1] Tottori Univ, Dept Appl Math & Phys, Tottori 6808552, Japan

[2] Arizona State Univ, Sch Mat, Tempe, AZ 85284 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 12期

基金：

美国国家科学基金会;

关键词：

ELECTRONIC-STRUCTURE; LOCAL-DENSITY; ALL-ELECTRON;

D O I：

10.1103/PhysRevB.81.125117

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a full potential linearized method to solve the one-body problem, for example in the local density approximation. A mixed basis of augmented plane waves and generalized muffin-tin orbitals (MTOs) are used for the eigenfunctions. Since MTOs efficiently describe low-energy and localized states, the mixed basis is dramatically more efficient than the linearized augmented plane wave method for a given tolerance. GaAs, MnAs, SrTiO(3), Cu, and the O(2) dimer are used as illustrations.

引用

页数：5

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