Residential College | false |
Status | 已發表Published |
Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory | |
Kuang, Yang1; Shen, Yedan2; Hu, Guanghui3,4 | |
2024-12 | |
Source Publication | Journal of Computational Physics |
ISSN | 0021-9991 |
Volume | 518Pages:113312 |
Abstract |
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn-Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn-Sham wavefunctions but also the Hartree potential, should be approximated accurately. Under the adaptive finite element framework, this can be implemented by constructing the a posteriori error indicator based on approximations of the aforementioned two quantities. However, this way results in a large amount of computational cost. To reduce the computational cost, we propose a novel solver for the Kohn-Sham equation by using the multi-mesh adaptive technique, in which the Kohn-Sham equation and the Poisson equation are solved in two different meshes on the same computational domain, respectively. With the proposed method, chemical accuracy can be achieved with less computational consumption compared with the adaptive method on a single mesh, as demonstrated in a number of numerical experiments. |
Keyword | Chemical Accuracy Kohn-sham Equation Adaptive Finite Element Method Multi-mesh Method |
DOI | 10.1016/j.jcp.2024.113312 |
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:001290419400001 |
Publisher | ACADEMIC PRESS INC ELSEVIER SCIENCE, 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 |
Scopus ID | 2-s2.0-85200380433 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | Faculty of Science and Technology DEPARTMENT OF MATHEMATICS |
Corresponding Author | Hu, Guanghui |
Affiliation | 1.School of Mathematics and Statistics & Center for Mathematics and Interdisciplinary Science (CMIS), Guangdong University of Technology, China 2.School of Mathematics and Statistics & Center for Mathematics and Interdisciplinary Science (CMIS), Guangdong University of Technology, China 3.State Key Laboratory of Internet of Things for Smart City and Department of Mathematics, University of Macau, Macao SAR, China 4.Zhuhai UM Science and Technology Research Institute, Zhuhai, China |
Corresponding Author Affilication | University of Macau |
Recommended Citation GB/T 7714 | Kuang, Yang,Shen, Yedan,Hu, Guanghui. Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory[J]. Journal of Computational Physics, 2024, 518, 113312. |
APA | Kuang, Yang., Shen, Yedan., & Hu, Guanghui (2024). Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory. Journal of Computational Physics, 518, 113312. |
MLA | Kuang, Yang,et al."Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory".Journal of Computational Physics 518(2024):113312. |
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