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 Numerical solution of the kohn-sham equation by finite element methods with an adaptive mesh redistribution technique Bao G.1,2; Hu G.2; Liu D.2 2013 Source Publication Journal of Scientific Computing ISSN 08857474 Volume 55Issue:2Pages:372-391 Abstract A mesh redistribution method is introduced to solve the Kohn-Sham equation. The standard linear finite element space is employed for the spatial discretization, and the self-consistent field iteration scheme is adopted for the derived nonlinear generalized eigenvalue problem. A mesh redistribution technique is used to optimize the distribution of the mesh grids according to wavefunctions obtained from the self-consistent iterations. After the mesh redistribution, important regions in the domain such as the vicinity of the nucleus, as well as the bonding between the atoms, may be resolved more effectively. Consequently, more accurate numerical results are obtained without increasing the number of mesh grids. Numerical experiments confirm the effectiveness and reliability of our method for a wide range of problems. The accuracy and efficiency of the method are also illustrated through examples. © Springer Science+Business Media, LLC 2012. Keyword Adaptive Mesh Redistribution Density Functional Theory Finite Element Method Harmonic Map Kohn-sham Equation DOI 10.1007/s10915-012-9636-1 URL View the original Indexed By SCI Language 英语 WOS Research Area Mathematics WOS Subject Mathematics, Applied WOS ID WOS:000317973200006 全文获取链接 引用统计 被引频次[WOS]：12   [WOS记录]     [WOS相关记录] Document Type Journal article 专题 DEPARTMENT OF MATHEMATICS Affiliation 1.Zhejiang University2.Michigan State University 推荐引用方式GB/T 7714 Bao G.,Hu G.,Liu D.. Numerical solution of the kohn-sham equation by finite element methods with an adaptive mesh redistribution technique[J]. Journal of Scientific Computing,2013,55(2):372-391. APA Bao G.,Hu G.,&Liu D..(2013).Numerical solution of the kohn-sham equation by finite element methods with an adaptive mesh redistribution technique.Journal of Scientific Computing,55(2),372-391. MLA Bao G.,et al."Numerical solution of the kohn-sham equation by finite element methods with an adaptive mesh redistribution technique".Journal of Scientific Computing 55.2(2013):372-391.
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