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”fu...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.展开更多
基金Y.Zhou is supported in part by the NSF under grant DMS-1228271 and by a J.T.Oden fellowship from the University of Texas at Austin.J.R.Chelikowsky acknowledges support provided by the Scientific Discovery through Advanced Computing(SciDAC)program funded by U.S.Department of Energy,Office of Science,Advanced Scientific Computing Research and Basic Energy Sciences under award number DE-SC0008877X.Gao is supported in part by the NSF of China under grant 61300012 and the Defense Industrial Technology Development Program+2 种基金A.Zhou is supported in part by the Funds for Creative Research Groups of China under grant 11321061the National Basic Research Program of China under grant 2011CB309703the National Center for Mathematics and Interdisciplinary Sciences,Chinese Academy of Sciences.
文摘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.
