Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh

被引：41

作者：

Zhang, Dier ^{[1
]}

Shen, Lihua ^{[2
]}

Zhou, Aihui ^{[2
]}

Gong, Xin-Gao ^{[1
]}

机构：

[1] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[2] Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, Beijing 100080, Peoples R China

来源：

PHYSICS LETTERS A | 2008年 / 372卷 / 30期

基金：

美国国家科学基金会;

关键词：

finite element method; electronic structure calculations;

D O I：

10.1016/j.physleta.2008.05.075

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A finite element (FE) method with self-adaptive mesh-refinement technique is developed for solving the density functional Kohn-Sham equations. The FE method adopts local piecewise polynomials basis functions, which produces sparsely structured matrices of Hamiltonian. The method is well suitable for parallel implementation without using Fourier transform. In addition, the self-adaptive mesh-refinement technique can control the computational accuracy and efficiency with optimal mesh density in different regions. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：5071 / 5076

页数：6

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