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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 PublicationJournal of Scientific Computing
ISSN08857474
Volume55Issue: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.

KeywordAdaptive Mesh Redistribution Density Functional Theory Finite Element Method Harmonic Map Kohn-sham Equation
DOI10.1007/s10915-012-9636-1
URLView the original
Indexed BySCI
Language英语
WOS Research AreaMathematics
WOS SubjectMathematics, Applied
WOS IDWOS:000317973200006
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被引频次[WOS]:12   [WOS记录]     [WOS相关记录]
Document TypeJournal article
专题DEPARTMENT OF MATHEMATICS
Affiliation1.Zhejiang University
2.Michigan State University
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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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