A multilevel correction adaptive finite element method for Kohn-Sham equation

doi:10.1016/j.jcp.2017.11.024

	A multilevel correction adaptive finite element method for Kohn-Sham equation
	Hu, Guanghui 1,2; Xie, Hehu3,4 ; Xu, Fei 5
	2018-02-15
发表期刊	JOURNAL OF COMPUTATIONAL PHYSICS
ISSN	0021-9991
卷号	355 页码:436-449
摘要	In this paper, an adaptive finite element method is proposed for solving Kohn-Sham equation with the multilevel correction technique. In the method, the Kohn-Sham equation is solved on a fixed and appropriately coarse mesh with the finite element method in which the finite element space is kept improving by solving the derived boundary value problems on a series of adaptively and successively refined meshes. A main feature of the method is that solving large scale Kohn-Sham system is avoided effectively, and solving the derived boundary value problems can be handled efficiently by classical methods such as the multigrid method. Hence, the significant acceleration can be obtained on solving Kohn-Sham equation with the proposed multilevel correction technique. The performance of the method is examined by a variety of numerical experiments. (C) 2017 Elsevier Inc. All rights reserved.
关键词	Density functional theory Kohn-Sham equation Multilevel correction Adaptive finite element method
DOI	10.1016/j.jcp.2017.11.024
语种	英语
资助项目	National Natural Science Foundation of China (NSFC)[91730302] ; National Natural Science Foundation of China (NSFC)[11771434] ; National Natural Science Foundation of China (NSFC)[91330202] ; National Natural Science Foundation of China (NSFC)[11371026] ; National Natural Science Foundation of China (NSFC)[11031006] ; Science Challenge Project[TZ2016002] ; National Center for Mathematics and Interdisciplinary Science ; CAS from FDCT of Macao S.A.R[029/2016/A1] ; CAS from FDCT of Macao S.A.R[085/2012/A3] ; University of Macau[MYRG2017-00189-FST] ; University of Macau[MYRG2014-00111-FST] ; National Natural Science Foundation of China[11401608]
WOS研究方向	Computer Science ; Physics
WOS类目	Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000418537400023
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/26966
专题	计算数学与科学工程计算研究所
通讯作者	Xu, Fei
作者单位	1.Univ Macau, Dept Math, Macau, Peoples R China 2.UM Zhuhai Res Inst, Zhuhai, Guangdong, Peoples R China 3.Chinese Acad Sci, Acad Math & Syst Sci, ICMSEC, LSEC, Beijing 100190, Peoples R China 4.Univ Chinese Acad Sci, Sch Math Sci, Beijing, Peoples R China 5.Beijing Univ Technol, Beijing Inst Sci & Engn Comp, Beijing 100124, Peoples R China
推荐引用方式 GB/T 7714	Hu, Guanghui,Xie, Hehu,Xu, Fei. A multilevel correction adaptive finite element method for Kohn-Sham equation[J]. JOURNAL OF COMPUTATIONAL PHYSICS,2018,355:436-449.
APA	Hu, Guanghui,Xie, Hehu,&Xu, Fei.(2018).A multilevel correction adaptive finite element method for Kohn-Sham equation.JOURNAL OF COMPUTATIONAL PHYSICS,355,436-449.
MLA	Hu, Guanghui,et al."A multilevel correction adaptive finite element method for Kohn-Sham equation".JOURNAL OF COMPUTATIONAL PHYSICS 355(2018):436-449.