中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 数学与系统科学研究院
  3. 中国科学院数学与系统科学研究院
  4. 计算数学与科学工程计算研究所
A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS

文献类型：期刊论文

作者Dai, Xiaoying1,2; Liu, Zhuang1,2; Zhang, Liwei1,2; Zhou, Aihui1,2
刊名SIAM JOURNAL ON SCIENTIFIC COMPUTING
出版日期2017
卷号39期号:6页码:A2702-A2740
关键词conjugate gradient method density functional theory electronic structure optimization
ISSN号1064-8275
DOI10.1137/16M1072929
英文摘要In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground state energy of atomic and molecular systems. Under some mild assumptions, we prove that our algorithms converge locally. It is shown by our numerical experiments that the conjugate gradient method is efficient.
资助项目National Science Foundation of China[9133202] ; National Science Foundation of China[11671389] ; Funds for Creative Research Groups of China[11321061] ; Key Research Program of Frontier Sciences of the Chinese Academy of Sciences[QYZDJ-SSW-SYS010]
WOS研究方向Mathematics
语种英语
WOS记录号WOS:000418659900024
出版者SIAM PUBLICATIONS
源URL[http://ir.amss.ac.cn/handle/2S8OKBNM/27100]  
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, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Math Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Dai, Xiaoying,Liu, Zhuang,Zhang, Liwei,et al. A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS[J]. SIAM JOURNAL ON SCIENTIFIC COMPUTING,2017,39(6):A2702-A2740.
APA Dai, Xiaoying,Liu, Zhuang,Zhang, Liwei,&Zhou, Aihui.(2017).A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS.SIAM JOURNAL ON SCIENTIFIC COMPUTING,39(6),A2702-A2740.
MLA Dai, Xiaoying,et al."A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS".SIAM JOURNAL ON SCIENTIFIC COMPUTING 39.6(2017):A2702-A2740.

入库方式： OAI收割

来源：数学与系统科学研究院

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。