Residential College | false |
Status | 已發表Published |
A multilevel correction adaptive finite element method for Kohn–Sham equation | |
Hu, Guanghui2; Xie, Hehu4; Xu, Fei3 | |
2018-02-15 | |
Source Publication | Journal of Computational Physics |
ISSN | 10902716 00219991 |
Volume | 355Pages:436-449 |
Abstract | In this paper, an adaptive finite element method is proposed for solving Kohn–Sham equation with the multilevel correction technique. In the method, the Kohn–Sham equation is solved on a fixed and appropriately coarse mesh with the finite element method in which the finite element space is kept improving by solving the derived boundary value problems on a series of adaptively and successively refined meshes. A main feature of the method is that solving large scale Kohn–Sham system is avoided effectively, and solving the derived boundary value problems can be handled efficiently by classical methods such as the multigrid method. Hence, the significant acceleration can be obtained on solving Kohn–Sham equation with the proposed multilevel correction technique. The performance of the method is examined by a variety of numerical experiments. |
Keyword | Adaptive Finite Element Method Density Functional Theory Kohn–sham Equation Multilevel Correction |
DOI | 10.1016/j.jcp.2017.11.024 |
URL | View the original |
Language | 英語English |
WOS ID | WOS:000418537400023 |
Scopus ID | 2-s2.0-85037148943 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF MATHEMATICS |
Corresponding Author | Xu, Fei |
Affiliation | 1.UM Zhuhai Research Institute 2.Universidade de Macau 3.Beijing University of Technology 4.Academy of Mathematics and System Sciences Chinese Academy of Sciences 5.University of Chinese Academy of Sciences |
First Author Affilication | University of Macau |
Recommended Citation GB/T 7714 | Hu, Guanghui,Xie, Hehu,Xu, Fei. A multilevel correction adaptive finite element method for Kohn–Sham equation[J]. Journal of Computational Physics, 2018, 355, 436-449. |
APA | Hu, Guanghui., Xie, Hehu., & Xu, Fei (2018). A multilevel correction adaptive finite element method for Kohn–Sham equation. Journal of Computational Physics, 355, 436-449. |
MLA | Hu, Guanghui,et al."A multilevel correction adaptive finite element method for Kohn–Sham equation".Journal of Computational Physics 355(2018):436-449. |
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