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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 PublicationJournal of Computational Physics
ISSN0021-9991
Volume518Pages: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.

KeywordChemical Accuracy Kohn-sham Equation Adaptive Finite Element Method Multi-mesh Method
DOI10.1016/j.jcp.2024.113312
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaComputer Science ; Physics
WOS SubjectComputer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS IDWOS:001290419400001
PublisherACADEMIC PRESS INC ELSEVIER SCIENCE, 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495
Scopus ID2-s2.0-85200380433
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionFaculty of Science and Technology
DEPARTMENT OF MATHEMATICS
Corresponding AuthorHu, Guanghui
Affiliation1.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 AffilicationUniversity 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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