M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Pragya Verma, Benjamin G. Janesko, Ying Wang, Xiao He, Giovanni Scalmani, Michael J. Frisch, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

The way to improve Kohn-Sham density functional theory is to improve the exchange-correlation functionals, and functionals have been successively improved by adding new ingredients, especially local spin density gradients, nonlocal Hartree-Fock exchange, and local meta terms based on kinetic energy density. Here, we present a new kind of functional obtained by adding rung-3.5 terms to a functional including local gradients, local meta terms, and range-separated Hartree-Fock exchange. A rung-3.5 term has short-range nonlocality designed to account for nondynamic correlation; we add two kinds of rung-3.5 terms, one kind modeled on position-dependent Hartree-Fock exchange and another modeled on the spin density at a point interacting with the opposite-spin exchange hole at the same point. Optimization of the functional yields broad accuracy for both ground states and excited states with especially significant improvement for systems with strong correlation.

Original languageEnglish (US)
Pages (from-to)4804-4815
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume15
Issue number9
DOIs
StatePublished - Sep 10 2019

Bibliographical note

Funding Information:
This work was performed as part of 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 under Award DE-FG02-17ER16362. BGJ was supported by the NSF Division of Materials Research (grant DMR-1505343).

Publisher Copyright:
© 2019 American Chemical Society.

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