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A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the Kohn-Sham Density Functional Theory
Hu, Guanghui1,2,3; Wang, Ting1; Zhou, Jie4
2023-05
Source PublicationEast Asian Journal on Applied Mathematics
ISSN2079-7362
Volume13Issue:2Pages:299-319
Abstract

Dai et al. [Multiscale Model. Simul. 18 (2020)] proposed a gradient flow model and a numerical scheme for ground state calculations in Kohn-Sham density functional theory. It is a feature that orthonormality of all wave functions can be preserved automatically during the simulation which makes such a method attractive towards simulations for large scale systems. In this paper, two extensions are proposed for further improving the efficiency of the method. The first one is a linearization of the original nonlinear scheme. It is shown analytically that both the orthonormality of wave functions and the decay of the total energy can be preserved well by this linear scheme, while a significant acceleration can be observed from the numerical experiments due to the removal of an iteration process in the nonlinear scheme. The second one is the introduction of the adaptivity in the algorithm both temporally and spatially - i.e. an h-adaptive mesh method is employed to control the total amount of mesh grids, and an adaptive stop criterion in time propagation process is designed based on an observation that total energy always decays much faster at the beginning. Plenty of numerical experiments successfully demonstrate effectiveness of our method.

KeywordAdaptive Strategy Gradient Flow Model Kohn-sham Density Functional Theory Linear Scheme Structure-preserving
DOI10.4208/eajam.2022-134.081022
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaMathematics
WOS SubjectMathematics, Applied
WOS IDWOS:000946290700001
PublisherGLOBAL SCIENCE PRESSOffice B, 9/F, Kings Wing Plaza2, No.1 On Kwan St, Shek Mun, NT , Hong Kong 00000, PEOPLES R CHINA
Scopus ID2-s2.0-85166341824
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Document TypeJournal article
CollectionDEPARTMENT OF MATHEMATICS
Corresponding AuthorZhou, Jie
Affiliation1.Department of Mathematics, Faculty of Science and Technology, University of Macau, Macao
2.Zhuhai UM Science & Technology Research Institute, Zhuhai, Guangdong Province, China
3.Guangdong-Hong Kong-Macao Joint Laboratory for Data-Driven Fluid Mechanics and Engineering Applications, University of Macau, Macao
4.School of Mathematical and Computational Sciences, Xiangtan University, Xiangtan, Hunan Province, China
First Author AffilicationFaculty of Science and Technology;  University of Macau
Recommended Citation
GB/T 7714
Hu, Guanghui,Wang, Ting,Zhou, Jie. A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the Kohn-Sham Density Functional Theory[J]. East Asian Journal on Applied Mathematics, 2023, 13(2), 299-319.
APA Hu, Guanghui., Wang, Ting., & Zhou, Jie (2023). A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the Kohn-Sham Density Functional Theory. East Asian Journal on Applied Mathematics, 13(2), 299-319.
MLA Hu, Guanghui,et al."A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the Kohn-Sham Density Functional Theory".East Asian Journal on Applied Mathematics 13.2(2023):299-319.
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