Accurate Hybrid Density Functionals with UW12 Correlation

Zack M. Williams, Timothy C. Wiles, Frederick R. Manby*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

Abstract

In previous work, we suggested a single-parameter hybrid functional containing a novel correlation contribution based on the Unsöld approximation, UW12. This model resembles the explicitly correlated part of MP2-F12 theory and can be written as an explicit formula in terms of the single-particle reduced density matrix. Here, we further investigate hybrid functionals containing UW12 correlation and in particular look at functionals with a large fraction of exact exchange to reduce the self-interaction error. We suggest two new hybrid functionals B-LYP-osUW12 and fB-LYP-osUW12. On the test sets we use, our best hybrid functional overall (B-LYP-osUW12) is of similar accuracy to the best double hybrids considered while eliminating the need for virtual orbitals.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume(2020)
Early online date21 Aug 2020
DOIs
Publication statusE-pub ahead of print - 21 Aug 2020

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