FINITE VOLUME DISCRETIZATIONS FOR EIGENVALUE PROBLEMS WITH APPLICATIONS TO ELECTRONIC STRUCTURE CALCULATIONS

doi:10.1137/090757046

	FINITE VOLUME DISCRETIZATIONS FOR EIGENVALUE PROBLEMS WITH APPLICATIONS TO ELECTRONIC STRUCTURE CALCULATIONS
	Dai, Xiaoying1 ; Gong, Xingao 2; Yang, Zhang 1; Zhang, Dier 2; Zhou, Aihui1
	2011
发表期刊	MULTISCALE MODELING & SIMULATION
ISSN	1540-3459
卷号	9 期号:1 页码:208-240
摘要	To introduce the finite volume method to electronic structure calculations, we study a symmetric finite volume scheme for a class of linear eigenvalue problems and present a priori error analysis of the finite volume eigenpair approximations. Based on finite volume-finite element coupled discretizations, in particular, we design several higher order approximate schemes. We also demonstrate a series of numerical experiments in electronic structure calculations that illustrate the effectiveness of our finite volume discretization approaches.
关键词	eigenvalue electronic structure finite element finite volume high order symmetric
DOI	10.1137/090757046
语种	英语
资助项目	National Science Foundation of China[10425105] ; National Science Foundation of China[10871198] ; National Basic Research Program of China[2005CB321704] ; National High Technology Research and Development Program of China[2009AA01A134]
WOS研究方向	Mathematics ; Physics
WOS类目	Mathematics, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000288988900008
出版者	SIAM PUBLICATIONS
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/12991
专题	计算数学与科学工程计算研究所
通讯作者	Dai, Xiaoying
作者单位	1.Chinese Acad Sci, State Key Lab Sci & Engn Comp, Inst Computat Math & Sci Engn Comp, Acad Math & Syst Sci, Beijing 100190, Peoples R China 2.Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China
推荐引用方式 GB/T 7714	Dai, Xiaoying,Gong, Xingao,Yang, Zhang,et al. FINITE VOLUME DISCRETIZATIONS FOR EIGENVALUE PROBLEMS WITH APPLICATIONS TO ELECTRONIC STRUCTURE CALCULATIONS[J]. MULTISCALE MODELING & SIMULATION,2011,9(1):208-240.
APA	Dai, Xiaoying,Gong, Xingao,Yang, Zhang,Zhang, Dier,&Zhou, Aihui.(2011).FINITE VOLUME DISCRETIZATIONS FOR EIGENVALUE PROBLEMS WITH APPLICATIONS TO ELECTRONIC STRUCTURE CALCULATIONS.MULTISCALE MODELING & SIMULATION,9(1),208-240.
MLA	Dai, Xiaoying,et al."FINITE VOLUME DISCRETIZATIONS FOR EIGENVALUE PROBLEMS WITH APPLICATIONS TO ELECTRONIC STRUCTURE CALCULATIONS".MULTISCALE MODELING & SIMULATION 9.1(2011):208-240.