On the "Preconditioning" Function Used in Planewave DFT Calculations and its Generalization

doi:10.4208/cicp.060314.120215a

	On the "Preconditioning" Function Used in Planewave DFT Calculations and its Generalization
	Zhou, Yunkai 1; Chelikowsky, James R.2,3,4; Gao, Xingyu 5; Zhou, Aihui6
	2015-07-01
发表期刊	COMMUNICATIONS IN COMPUTATIONAL PHYSICS
ISSN	1815-2406
卷号	18 期号:1 页码:167-179
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.
关键词	Density functional theory planewave preconditioning function eigenvalue problem
DOI	10.4208/cicp.060314.120215a
语种	英语
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
WOS类目	Physics, Mathematical
WOS记录号	WOS:000358018600008
出版者	GLOBAL SCIENCE PRESS
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/20360
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.