Linear scaling calculation of maximally localized Wannier functions with atomic basis set

被引：16

作者：

Xiang, H. J. ^{[1
]}

Li, Zhenyu ^{[1
]}

Liang, W. Z. ^{[1
]}

Yang, Jinlong ^{[1
]}

Hou, J. G. ^{[1
]}

Zhu, Qingshi ^{[1
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 23期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1063/1.2207622

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have developed a linear scaling algorithm for calculating maximally localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of the DM onto atomic orbitals and a subsequent O(N) orthogonalization, we obtain initial orthogonal localized orbitals. These orbitals can be maximally localized in linear scaling by simple Jacobi sweeps. Our O(N) method is validated by applying it to water molecule and wurtzite ZnO. The linear scaling behavior of the new method is demonstrated by computing the MLWFs of boron nitride nanotubes. (c) 2006 American Institute of Physics.

引用

页数：4

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