Plane wave methods for quantum eigenvalue problems of incommensurate systems

doi:10.1016/j.jcp.2019.02.003

	Plane wave methods for quantum eigenvalue problems of incommensurate systems
	Zhou, Yuzhi 1,2; Chen, Huajie 3; Zhou, Aihui4,5
	2019-05-01
发表期刊	JOURNAL OF COMPUTATIONAL PHYSICS
ISSN	0021-9991
卷号	384 页码:99-113
摘要	We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problems of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our algorithm directly discretizes the eigenvalue problems under the framework of a plane wave method. The emerging ergodicity and the interpretation from higher dimensions give rise to many unique features compared to what we have been familiar with in the periodic systems. The numerical results of 1D and 2D quantum eigenvalue problems are presented to show the reliability and efficiency of our algorithm. Furthermore, the extension of our algorithm to full Kohn-Sham density functional theory calculations is discussed. (C) 2019 Elsevier Inc. All rights reserved.
关键词	Incommensurate system Quantum eigenvalue problem Plane wave Density functional theory
DOI	10.1016/j.jcp.2019.02.003
语种	英语
资助项目	National Science Foundation of China[91730302] ; National Science Foundation of China[11671389] ; Thousand Talents Program for Young Professionals ; Fundamental Research Funds for the Central Universities of China[2017EYT22] ; Key Research Program of Frontier Sciences of the Chinese Academy of Sciences[QYZDJ-SSW-SYS010]
WOS研究方向	Computer Science ; Physics
WOS类目	Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000460888400006
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/33332
专题	计算数学与科学工程计算研究所
通讯作者	Chen, Huajie
作者单位	1.Inst Appl Phys & Computat Math, Fenghao East Rd 2, Beijing 100094, Peoples R China 2.CAEP Software Ctr High Performance Numer Simulat, Huayuan Rd 6, Beijing 100088, Peoples R China 3.Beijing Normal Univ, Sch Math Sci, Beijing 100875, Peoples R China 4.Chinese Acad Sci, LSEC, Inst Computat Math & Sci Engn Comp, Acad Math & Syst Sci, Beijing 100190, Peoples R China 5.Univ Chinese Acad Sci, Sch Math Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Yuzhi,Chen, Huajie,Zhou, Aihui. Plane wave methods for quantum eigenvalue problems of incommensurate systems[J]. JOURNAL OF COMPUTATIONAL PHYSICS,2019,384:99-113.
APA	Zhou, Yuzhi,Chen, Huajie,&Zhou, Aihui.(2019).Plane wave methods for quantum eigenvalue problems of incommensurate systems.JOURNAL OF COMPUTATIONAL PHYSICS,384,99-113.
MLA	Zhou, Yuzhi,et al."Plane wave methods for quantum eigenvalue problems of incommensurate systems".JOURNAL OF COMPUTATIONAL PHYSICS 384(2019):99-113.