Density Functional Analysis: The Theory of Density-Corrected DFT

Stefan Vuckovic, Suhwan Song, John Kozlowski, Eunji Sim, Kieron Burke

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for the analysis of any functional minimization with an approximate functional. We generalize DC-DFT to allow the comparison of any two functionals, not just comparison with the exact functional. We introduce a linear interpolation between any two approximations and use the results to analyze global hybrid density functionals. We define the basins of density space in which this analysis should apply and give quantitative criteria for when DC-DFT should apply. We also discuss the effects of strong correlation on the density-driven error, utilizing the restricted HF Hubbard dimer as an example.

Original languageEnglish
Pages (from-to)6636-6646
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume15
Issue number12
DOIs
Publication statusPublished - 2019 Dec 10

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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