On the "Preconditioning" Function Used in Planewave DFT Calculations and its Generalization. (3rd July 2015)

• Record Type: Journal Article
• Authors: Zhou, Yunkai; Chelikowsky, James R.; Gao, Xingyu; Zhou, Aihui
• Is Part Of: Communications in computational physics. Volume 18:Number 1(2015:Jul.)
• Page Start: 167
• Page End: 179
• Publication Date: 2015-07-03
• Subjects: Mathematical physics -- Data processing -- Periodicals; Physics -- Data processing -- Periodicals; 530.150285
• DOI: 10.4208/cicp.060314.120215a
• Languages: English
• ISSNs: 1815-2406

Abstract

<abstract abstract-type="normal"> <title>Abstract</title> <p>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.</p> </abstract>