An h-adaptive finite element solver for the calculations of the electronic structures

被引：73

作者：

Bao, Gang ^{[1
,2
]}

Hu, Guanghui ^{[1
]}

Liu, Di ^{[1
]}

机构：

[1] Michigan State Univ, Dept Math, E Lansing, MI 48824 USA

[2] Zhejiang Univ, Dept Math, Hangzhou 310027, Zhejiang, Peoples R China

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2012年 / 231卷 / 14期

基金：

美国国家科学基金会;

关键词：

Density functional theory; h-Adaptive; Kohn-Sham equation; Finite element method; DENSITY-FUNCTIONAL THEORY; GRADIENT RECOVERY;

D O I：

10.1016/j.jcp.2012.04.002

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In this paper, a framework of using h-adaptive finite element method for the Kohn-Sham equation on the tetrahedron mesh is presented. The Kohn-Sham equation is discretized by the finite element method, and the h-adaptive technique is adopted to optimize the accuracy and the efficiency of the algorithm. The locally optimal block preconditioned conjugate gradient method is employed for solving the generalized eigenvalue problem, and an algebraic multigrid preconditioner is used to accelerate the solver. A variety of numerical experiments demonstrate the effectiveness of our algorithm for both the all-electron and the pseudo-potential calculations. (C) 2012 Elsevier Inc. All rights reserved.

引用

页码：4967 / 4979

页数：13

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