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
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