A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database
Chemical Physics
2023-04-18 v2
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".
Cite
@article{arxiv.2301.01187,
title = {A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database},
author = {Axel D. Becke and Golokesh Santra and Jan M. L. Martin},
journal= {arXiv preprint arXiv:2301.01187},
year = {2023}
}
Comments
23 pages + supporting information, J. Chem. Phys., accepted