Quantifying Density Errors in DFT

Eunji Sim, Suhwan Song, Kieron Burke

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)

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. We show how to estimate the significance of the density-driven error even when exact densities are unavailable. In cases with large density errors, the amount of exchange-mixing is often adjusted, but we show that this is unnecessary. Many chemically relevant examples are given.

Original languageEnglish
Pages (from-to)6385-6392
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume9
Issue number22
DOIs
Publication statusPublished - 2018 Nov 15

Bibliographical note

Funding Information:
This work at Yonsei University was supported by the grant from the Korean Research Foundation (2017R1A2B2003552). K.B. acknowledges NSF CHEM 1464795.

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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