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Volume 18, Issue 1
On the "Preconditioning" Function Used in Planewave DFT Calculations and Its Generalization

Yunkai Zhou, James R. Chelikowsky, Xingyu Gao & Aihui Zhou

DOI: 10.4208/cicp.060314.120215a

Commun. Comput. Phys., 18 (2015), pp. 167-179.

Published online: 2018-04

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  • 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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@Article{CiCP-18-167, author = {Yunkai Zhou, James R. Chelikowsky, Xingyu Gao and Aihui Zhou}, title = {On the "Preconditioning" Function Used in Planewave DFT Calculations and Its Generalization}, journal = {Communications in Computational Physics}, year = {2018}, volume = {18}, number = {1}, pages = {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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.060314.120215a}, url = {http://global-sci.org/intro/article_detail/cicp/11023.html} }
TY - JOUR T1 - On the "Preconditioning" Function Used in Planewave DFT Calculations and Its Generalization AU - Yunkai Zhou, James R. Chelikowsky, Xingyu Gao & Aihui Zhou JO - Communications in Computational Physics VL - 1 SP - 167 EP - 179 PY - 2018 DA - 2018/04 SN - 18 DO - http://doi.org/10.4208/cicp.060314.120215a UR - https://global-sci.org/intro/article_detail/cicp/11023.html KW - AB -

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.

Yunkai Zhou, James R. Chelikowsky, Xingyu Gao and Aihui Zhou. (2018). On the "Preconditioning" Function Used in Planewave DFT Calculations and Its Generalization. Communications in Computational Physics. 18 (1). 167-179. doi:10.4208/cicp.060314.120215a
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