Solvation-Mediated Tuning of the Range-Separated Hybrid Functional: Self-Sufficiency through Screened Exchange

Journal of Chemical Theory and Computation
Bora JooEung-Gun Kim

Abstract

We propose a simple procedure that restores the ionization potential theorem as the sole tuning criterion for both the long- and short-range Fock exchange of the range-separated hybrid functional. The procedure works by screening out an opposing effect of the short-range Fock fraction at long range, through the 1/ εr dielectric correction in combination with a popular continuum solvation model. Our method proves to be a consistent and accurate way of tuning for both the isolated and solvated molecules.

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Citations

Dec 14, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Eva Muchová, Petr Slavíček
May 10, 2019·The Journal of Chemical Physics·Torsten SachseMartin Presselt
Feb 29, 2020·The Journal of Physical Chemistry. B·Huseyin AksuBarry D Dunietz
Feb 26, 2020·Journal of Chemical Theory and Computation·Aseem Rajan KshirsagarRoberta Poloni
Oct 21, 2020·The Journal of Physical Chemistry Letters·Ki-Jana B Carter, Jeffrey C Grossman
Aug 28, 2021·The Journal of Physical Chemistry. a·Chandrima ChakravartyBarry D Dunietz

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