中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Orbital-Free Density Functional Theory for Molecular Structure Calculations

文献类型:期刊论文

作者Chen, Huajie1,2; Zhou, Aihui1
刊名NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS
出版日期2008-02-01
卷号1期号:1页码:1-28
关键词Density functional theory molecular structure numerical discretization orbital-free
ISSN号1004-8979
英文摘要We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.
资助项目National Science Foundation of China[10425105] ; National Basic Research Program[2005CB321704]
WOS研究方向Mathematics
语种英语
WOS记录号WOS:000207471200001
出版者GLOBAL SCIENCE PRESS
源URL[http://ir.amss.ac.cn/handle/2S8OKBNM/6626]  
专题计算数学与科学工程计算研究所
通讯作者Zhou, Aihui
作者单位1.Chinese Acad Sci, Acad Math & Syst Sci, LSEC, Inst Computat Math & Sci Engn Comp, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100080, Peoples R China
推荐引用方式
GB/T 7714
Chen, Huajie,Zhou, Aihui. Orbital-Free Density Functional Theory for Molecular Structure Calculations[J]. NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS,2008,1(1):1-28.
APA Chen, Huajie,&Zhou, Aihui.(2008).Orbital-Free Density Functional Theory for Molecular Structure Calculations.NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS,1(1),1-28.
MLA Chen, Huajie,et al."Orbital-Free Density Functional Theory for Molecular Structure Calculations".NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS 1.1(2008):1-28.

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。