Unmasking Static Correlation Error in Hybrid Kohn-Sham Density Functional Theory

Dayou Zhang, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

To uncover the way Hartree-Fock exchange brings static correlation error into hybrid Kohn-Sham density functional theory, we compare the potential energy curves of four diatomic molecules, namely, H2, F2, HF, and NaF, using both restricted and unrestricted Kohn-Sham theory. We find that increasing the percentage of Hartree-Fock exchange significantly increases the static correlation error because Hartree-Fock exchange replaces the ability of local exchange in density functionals to account for the localization effects associated with static correlation.

Original languageEnglish (US)
Pages (from-to)5432-5440
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume16
Issue number9
DOIs
StatePublished - Sep 8 2020

Bibliographical note

Publisher Copyright:
Copyright © 2020 American Chemical Society.

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