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

doi:10.1016/j.physleta.2008.05.075

	Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
	Zhang, Dier 1; Shen, Lihua 2; Zhou, Aihui2 ; Gong, Xin-Gao 1
	2008-07-21
发表期刊	PHYSICS LETTERS A
ISSN	0375-9601
卷号	372 期号:30 页码:5071-5076
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.
关键词	finite element method electronic structure calculations
DOI	10.1016/j.physleta.2008.05.075
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000258211100018
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/6962
专题	计算数学与科学工程计算研究所
通讯作者	Gong, Xin-Gao
作者单位	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
推荐引用方式 GB/T 7714	Zhang, Dier,Shen, Lihua,Zhou, Aihui,et al. Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh[J]. PHYSICS LETTERS A,2008,372(30):5071-5076.
APA	Zhang, Dier,Shen, Lihua,Zhou, Aihui,&Gong, Xin-Gao.(2008).Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh.PHYSICS LETTERS A,372(30),5071-5076.
MLA	Zhang, Dier,et al."Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh".PHYSICS LETTERS A 372.30(2008):5071-5076.