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 - <p style="text-align: justify;">The Teter, Payne, and Allan &quot;preconditioning&quot; function plays a significant
role in planewave DFT calculations. This function is often called the TPA preconditioner.
We present a detailed study of this &quot;preconditioning&quot; function. We develop a
general formula that can readily generate a class of &quot;preconditioning&quot; functions. These
functions have higher order approximation accuracy and fulfill the two essential &quot;preconditioning&quot;
purposes as required in planewave DFT calculations. Our general class
of functions are expected to have applications in other areas.</p>