Year: 2015
Communications in Computational Physics, Vol. 18 (2015), Iss. 1 : pp. 167–179
Abstract
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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.060314.120215a
Communications in Computational Physics, Vol. 18 (2015), Iss. 1 : pp. 167–179
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 13