UM  > Faculty of Science and Technology  > DEPARTMENT OF MATHEMATICS
 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 Fulltext Access Citation statistics Cited Times [WOS]:14   [WOS Record]     [Related Records in WOS] Document Type Journal article Collection DEPARTMENT OF MATHEMATICS Affiliation 1.Zhejiang University2.Michigan State University Recommended CitationGB/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.
 Files in This Item: There are no files associated with this item.
 Related Services Recommend this item Bookmark Usage statistics Export to Endnote Google Scholar Similar articles in Google Scholar [Bao G.]'s Articles [Hu G.]'s Articles [Liu D.]'s Articles Baidu academic Similar articles in Baidu academic [Bao G.]'s Articles [Hu G.]'s Articles [Liu D.]'s Articles Bing Scholar Similar articles in Bing Scholar [Bao G.]'s Articles [Hu G.]'s Articles [Liu D.]'s Articles Terms of Use No data! Social Bookmark/Share
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.