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A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model | |
Shen, Yedan1; Wang, Ting2; Zhou, Jie3,4; Hu, Guanghui2,5,6 | |
2023-08 | |
Source Publication | Numerical Mathematics: Theory, Methods and Applications |
ISSN | 1004-8979 |
Volume | 16Issue:3Pages:597-621 |
Abstract | In [Dai et al., Multi. Model. Simul. 18(4) (2020)], a structure-preserving gradient flow method was proposed for the ground state calculation in Kohn-Sham density functional theory, based on which a linearized method was developed in [Hu et al., EAJAM. 13(2) (2023)] for further improving the numerical efficiency. In this paper, a complete convergence analysis is delivered for such a linearized method for the all-electron Kohn-Sham model. Temporally, the convergence, the asymptotic stability, as well as the structure-preserving property of the linearized numerical scheme in the method is discussed following previous works, while spatially, the convergence of the h-adaptive mesh method is demonstrated following [Chen et al., Multi. Model. Simul. 12 (2014)], with a key study on the boundedness of the KohnSham potential for the all-electron Kohn-Sham model. Numerical examples confirm the theoretical results very well. |
Keyword | Kohn-sham Density Functional Theory Gradient Flow Model Structure-preserving Linear Scheme Convergence Analysis |
DOI | 10.4208/nmtma.OA-2022-0195 |
URL | View the original |
Indexed By | SCIE |
WOS Research Area | Mathematics |
WOS Subject | Mathematics, Applied ; Mathematics |
WOS ID | WOS:001054820900001 |
Publisher | GLOBAL SCIENCE PRESS, Office B, 9/F, Kings Wing Plaza2, No.1 On Kwan St, Shek Mun, NT , Hong Kong 00000, PEOPLES R CHINA |
Scopus ID | 2-s2.0-85174686458 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | Faculty of Science and Technology THE STATE KEY LABORATORY OF INTERNET OF THINGS FOR SMART CITY (UNIVERSITY OF MACAU) DEPARTMENT OF MATHEMATICS |
Corresponding Author | Hu, Guanghui |
Affiliation | 1.School of Mathematics and Information Science, Guangzhou University, Guangzhou, China 2.Faculty of Science and Technology, University of Macau, Macao SAR, China 3.Hunan Key Laboratory for Computation and Simulation in Science and Engineering, Xiangtan University, Xiangtan, China 4.School of Mathematical Computational Sciences, Xiangtan University, Xiangtan, China 5.Zhuhai UM Science & Technology Research Institute, Zhuhai, China 6.Guangdong-Hong Kong-Macao Joint Laboratory for Data-Driven Fluid Mechanics and Engineering Applications, University of Macau, Macao SAR, China |
Corresponding Author Affilication | Faculty of Science and Technology; University of Macau |
Recommended Citation GB/T 7714 | Shen, Yedan,Wang, Ting,Zhou, Jie,et al. A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model[J]. Numerical Mathematics: Theory, Methods and Applications, 2023, 16(3), 597-621. |
APA | Shen, Yedan., Wang, Ting., Zhou, Jie., & Hu, Guanghui (2023). A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model. Numerical Mathematics: Theory, Methods and Applications, 16(3), 597-621. |
MLA | Shen, Yedan,et al."A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model".Numerical Mathematics: Theory, Methods and Applications 16.3(2023):597-621. |
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