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Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
Zhang, Dier1; Shen, Lihua2; Zhou, Aihui2; Gong, Xin-Gao1
2008-07-21
Source PublicationPHYSICS LETTERS A
ISSN0375-9601
Volume372Issue:30Pages:5071-5076
AbstractA 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.
Keywordfinite element method electronic structure calculations
DOI10.1016/j.physleta.2008.05.075
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000258211100018
PublisherELSEVIER SCIENCE BV
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Document Type期刊论文
Identifierhttp://ir.amss.ac.cn/handle/2S8OKBNM/6962
Collection计算数学与科学工程计算研究所
Corresponding AuthorGong, Xin-Gao
Affiliation1.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
Recommended Citation
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.
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