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arXiv · 2301.01187

A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

Axel D. Becke·Golokesh Santra·Jan M. L. Martin
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Abstract

In two recent papers [A. D. Becke, J. Chem. Phys. 156, 214101 (2022) and 157, 234102 (2022)] we compared two Kohn-Sham density functionals based on physical modelling and theory with the best density-functional power-series fits in the literature. The best error statistics reported to date for a hybrid functional on the GMTKN55 chemical database of Goerigk, Grimme, and coworkers [Phys. Chem. Chem. Phys. 19, 32184 (2017)] were obtained. In the present work, additional second-order perturbation-theory terms are considered. The result is a 12-parameter double-hybrid (DH) density functional with the lowest GMTKN55 "WTMAD2" error yet seen for a DH functional. We call it "DH23".

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Axel D. Becke, Golokesh Santra, Jan M. L. Martin. 2023-03-22. A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database. https://doi.org/10.1063/5.0141238

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