Original paper
Quantifying Density Errors in DFT
Volume: 9, Issue: 22, Pages: 6385 - 6392
Published: Oct 18, 2018
Abstract
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant measure of density errors. For the self-consistent density of any Kohn-Sham calculation with an approximate functional, the theory of density-corrected density functional theory (DC-DFT) provides an accurate, practical estimate of this ideal measure....
Paper Details
Title
Quantifying Density Errors in DFT
Published Date
Oct 18, 2018
Volume
9
Issue
22
Pages
6385 - 6392