Research on revM11 functional featured in virtual issue

A paper, “Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties,” has been selected for a Journal of Physical Chemistry (JPC) Virtual Issue on New Tools and Methods in Physical Chemistry Research. The virtual issue highlights work on new tools and methods published in JPC over the past two years. Authors of the article were Pragya Verma, Ying Wang, Soumen Ghosh, Xiao He, and Donald Truhlar.

This paper presents the revM11 functional, which is obtained by re-optimizing the M11 range-separated functional, published in 2011. The 2011 paper reporting the original M11 functional was published in J. Phys. Chem. Lett. and has been cited 721 times: the new paper has already been cited 17 times in the 16 months since it was published.

The ability of Kohn-Sham density functional theory (KS-DFT) to accurately predict various types of electronic excitation energies faces several challenges. Chief among these is that valence excitations are usually inherently multiconfigurational and therefore best treated by functionals with local exchange, whereas Rydberg and charge transfer excitations are often better treated with nonlocal exchange. This paper reports an improved version of the range-separated parameterization originally used in the M11 functional to obtain a parametrization that was found to give, by a considerable margin, the best overall performance obtained by any density functional to date when considering all three types of electronic excitations, and at the same time it gives very good predictions across-the-board for ground-state properties.

This work was carried out in the Chemical Theory Center of the Department of Chemistry and Minnesota Supercomputing Institute. It was supported in part by the Nanoporous Materials Genome Center, which is funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences.

“Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties,” P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar, Journal of Physical Chemistry A 123, 2966-2990 (2019). doi.org/10.1021/acs.jpca.8b11499