Measuring Density-Driven Errors Using Kohn-Sham Inversion

Seungsoo Nam, Suhwan Song, Eunji Sim, Kieron Burke

Research output: Contribution to journalArticle

Abstract

Kohn-Sham (KS) inversion, that is, the finding of the exact KS potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven errors at a useful level of accuracy. In typical cases of substantial density-driven errors, Hartree-Fock density functional theory (HF-DFT) is almost as accurate as DFT evaluated on CCSD(T) densities. A simple approximation in practical HF-DFT also makes errors much smaller than the density-driven errors being calculated. Two paradigm examples, stretched NaCl and the HO·Cl- radical, illustrate just how accurate HF-DFT is.

Original languageEnglish
Pages (from-to)5014-5023
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume16
Issue number8
DOIs
Publication statusPublished - 2020 Aug 11

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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