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Plane wave methods for quantum eigenvalue problems of incommensurate systems

文献类型：期刊论文

作者Zhou, Yuzhi1,2; Chen, Huajie3; Zhou, Aihui4,5
刊名JOURNAL OF COMPUTATIONAL PHYSICS
出版日期2019-05-01
卷号384页码:99-113
关键词Incommensurate system Quantum eigenvalue problem Plane wave Density functional theory
ISSN号0021-9991
DOI10.1016/j.jcp.2019.02.003
英文摘要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.
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
语种英语
WOS记录号WOS:000460888400006
出版者ACADEMIC PRESS INC ELSEVIER SCIENCE
源URL[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.

入库方式： OAI收割

来源：数学与系统科学研究院

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