On the "Preconditioning" Function Used in Planewave DFT Calculations and its Generalization
文献类型：期刊论文
| 作者 | Zhou, Yunkai1; Chelikowsky, James R.2,3,4; Gao, Xingyu5; Zhou, Aihui6
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| 刊名 | COMMUNICATIONS IN COMPUTATIONAL PHYSICS
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| 出版日期 | 2015-07-01 |
| 卷号 | 18期号:1页码:167-179 |
| 关键词 | Density functional theory planewave preconditioning function eigenvalue problem |
| ISSN号 | 1815-2406 |
| DOI | 10.4208/cicp.060314.120215a |
| 英文摘要 | The Teter, Payne, and Allan "preconditioning" function plays a significant role in planewave DFT calculations. This function is often called the TPA preconditioner. We present a detailed study of this "preconditioning" function. We develop a general formula that can readily generate a class of "preconditioning" functions. These functions have higher order approximation accuracy and fulfill the two essential "preconditioning" purposes as required in planewave DFT calculations. Our general class of functions are expected to have applications in other areas. |
| 资助项目 | NSF[DMS-1228271] ; J.T. Oden fellowship from the University of Texas at Austin ; Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences[DE-SC0008877] ; NSF of China[61300012] ; Defense Industrial Technology Development Program ; Funds for Creative Research Groups of China[11321061] ; National Basic Research Program of China[2011CB309703] ; National Center for Mathematics and Interdisciplinary Sciences, Chinese Academy of Sciences |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000358018600008 |
| 出版者 | GLOBAL SCIENCE PRESS |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/20359]  |
| 专题 | 计算数学与科学工程计算研究所 |
| 通讯作者 | Zhou, Yunkai |
| 作者单位 | 1.So Methodist Univ, Dept Math, Dallas, TX 75275 USA 2.Univ Texas Austin, Ctr Computat Mat, Inst Computat Engn & Sci, Austin, TX 78712 USA 3.Univ Texas Austin, Dept Phys, Austin, TX 78712 USA 4.Univ Texas Austin, Dept Chem Engn, Austin, TX 78712 USA 5.Inst Appl Phys & Computat Math, HPCC, Beijing 100094, Peoples R China 6.Chinese Acad Sci, LSEC, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, Yunkai,Chelikowsky, James R.,Gao, Xingyu,et al. On the "Preconditioning" Function Used in Planewave DFT Calculations and its Generalization[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2015,18(1):167-179. |
| APA | Zhou, Yunkai,Chelikowsky, James R.,Gao, Xingyu,&Zhou, Aihui.(2015).On the "Preconditioning" Function Used in Planewave DFT Calculations and its Generalization.COMMUNICATIONS IN COMPUTATIONAL PHYSICS,18(1),167-179. |
| MLA | Zhou, Yunkai,et al."On the "Preconditioning" Function Used in Planewave DFT Calculations and its Generalization".COMMUNICATIONS IN COMPUTATIONAL PHYSICS 18.1(2015):167-179. |
入库方式： OAI收割
来源：数学与系统科学研究院
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