期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 231, 期 14, 页码 4967-4979出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2012.04.002
关键词
Density functional theory; h-Adaptive; Kohn-Sham equation; Finite element method
资金
- NSF Focused Research Group [DMS-0968360]
- NSF [DMS-0968360, DMS-0908325, CCF-0830161, EAR-0724527]
- ONR [N00014-12-1-0319]
- NSFC [91130004]
- Zhejiang University
- Direct For Mathematical & Physical Scien
- Division Of Mathematical Sciences [0968360, 1211292] Funding Source: National Science Foundation
- Division Of Mathematical Sciences
- Direct For Mathematical & Physical Scien [908325, 845061] Funding Source: National Science Foundation
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.
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