Residential College | false |
Status | 已發表Published |
Real-time adaptive finite element solution of time-dependent Kohn-Sham equation | |
Bao, Gang1,2; Hu, Guanghui3,4; Liu, Di2 | |
2015-01-05 | |
Source Publication | Journal of Computational Physics |
ISSN | 10902716 00219991 |
Volume | 281Pages:743-758 |
Abstract | In our previous paper (Bao et al., 2012 [1]), a general framework of using adaptive finite element methods to solve the Kohn-Sham equation has been presented. This work is concerned with solving the time-dependent Kohn-Sham equations. The numerical methods are studied in the time domain, which can be employed to explain both the linear and the nonlinear effects. A Crank-Nicolson scheme and linear finite element space are employed for the temporal and spatial discretizations, respectively. To resolve the trouble regions in the time-dependent simulations, a heuristic error indicator is introduced for the mesh adaptive methods. An algebraic multigrid solver is developed to efficiently solve the complex-valued system derived from the semi-implicit scheme. A mask function is employed to remove or reduce the boundary reflection of the wavefunction. The effectiveness of our method is verified by numerical simulations for both linear and nonlinear phenomena, in which the effectiveness of the mesh adaptive methods is clearly demonstrated. |
Keyword | Crank-nicolson Finite Element Methods Mesh Adaptive Methods Multigrid For Complex System Time-dependent Kohn-sham |
DOI | 10.1016/j.jcp.2014.10.052 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Computer Science ; Physics |
WOS Subject | Computer Science, Interdisciplinary Applications ; Physics, Mathematical |
WOS ID | WOS:000346429300036 |
Scopus ID | 2-s2.0-84909619184 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT OF MATHEMATICS |
Corresponding Author | Hu, Guanghui |
Affiliation | 1.Michigan State University 2.Zhejiang University 3.Universidade de Macau 4.UM Zhuhai Research Institute |
Corresponding Author Affilication | University of Macau |
Recommended Citation GB/T 7714 | Bao, Gang,Hu, Guanghui,Liu, Di. Real-time adaptive finite element solution of time-dependent Kohn-Sham equation[J]. Journal of Computational Physics, 2015, 281, 743-758. |
APA | Bao, Gang., Hu, Guanghui., & Liu, Di (2015). Real-time adaptive finite element solution of time-dependent Kohn-Sham equation. Journal of Computational Physics, 281, 743-758. |
MLA | Bao, Gang,et al."Real-time adaptive finite element solution of time-dependent Kohn-Sham equation".Journal of Computational Physics 281(2015):743-758. |
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