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)peer-review

5 Citations (Scopus)
96 Downloads (Pure)


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
Early online date21 Aug 2020
Publication statusE-pub ahead of print - 21 Aug 2020


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