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Hybrid functionals with local range separation : Accurate atomization energies and reaction barrier heights

Title data

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Hybrid functionals with local range separation : Accurate atomization energies and reaction barrier heights.
In: The Journal of Chemical Physics. Vol. 156 (2022) Issue 10 . - 104109.
ISSN 0021-9606

Project information

Project financing: Studienstiftung des deutschen Volkes

Abstract in another language

Range-separated hybrid approximations to the exchange–correlation density functional mix exact and semi-local exchange in a position-
dependent manner. In their conventional form, the range separation is controlled by a constant parameter. Turning this constant into a density
functional leads to a locally space-dependent range-separation function and thus a more powerful and flexible range-separation approach. In
this work, we explore the self-consistent implementation of a local range-separated hybrid, taking into account a one-electron self-interaction
correction and the behavior under uniform density scaling. We discuss different forms of the local range-separation function that depend
on the electron density, its gradient, and the kinetic energy density. For test sets of atomization energies, reaction barrier heights, and total
energies of atoms, we demonstrate that our best model is a clear improvement over common global range-separated hybrid functionals and
can compete with density functionals that contain multiple empirical parameters. Promising results for equilibrium bond lengths, harmonic
vibrational frequencies, and vertical ionization potentials further underline the potential and flexibility of our approach.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Research Institutions > Central research institutes > Forschungszentrum für Wissenschaftliches Rechnen an der Universität Bayreuth - HPC-Forschungszentrum
Research Institutions
Research Institutions > Central research institutes
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
500 Science > 540 Chemistry
Date Deposited: 15 Mar 2022 09:38
Last Modified: 06 Jul 2023 12:25