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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 PublicationNumerical Mathematics: Theory, Methods and Applications
ISSN1004-8979
Volume16Issue: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.

KeywordKohn-sham Density Functional Theory Gradient Flow Model Structure-preserving Linear Scheme Convergence Analysis
DOI10.4208/nmtma.OA-2022-0195
URLView the original
Indexed BySCIE
WOS Research AreaMathematics
WOS SubjectMathematics, Applied ; Mathematics
WOS IDWOS:001054820900001
PublisherGLOBAL SCIENCE PRESS, Office B, 9/F, Kings Wing Plaza2, No.1 On Kwan St, Shek Mun, NT , Hong Kong 00000, PEOPLES R CHINA
Scopus ID2-s2.0-85174686458
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Document TypeJournal article
CollectionFaculty of Science and Technology
THE STATE KEY LABORATORY OF INTERNET OF THINGS FOR SMART CITY (UNIVERSITY OF MACAU)
DEPARTMENT OF MATHEMATICS
Corresponding AuthorHu, Guanghui
Affiliation1.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 AffilicationFaculty 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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