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Titel: Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights
VerfasserIn: Brütting, Moritz
Bahmann, Hilke
Kümmel, Stephan
Sprache: Englisch
Titel: The Journal of Chemical Physics
Bandnummer: 156
Heft: 10
Verlag/Plattform: AIP Publishing
Erscheinungsjahr: 2022
Freie Schlagwörter: Density functional theory
Exchange interactions
Local density approximations
Correlation energy
Dynamical correlation
Q-Chem
Turbomole
Hybrid density functional calculations
Atomic energy
DDC-Sachgruppe: 500 Naturwissenschaften
Dokumenttyp: Journalartikel / Zeitschriftenartikel
Abstract: 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.
DOI der Erstveröffentlichung: 10.1063/5.0082957
URL der Erstveröffentlichung: https://pubs.aip.org/aip/jcp/article/156/10/104109/2840735/Hybrid-functionals-with-local-range-separation
Link zu diesem Datensatz: urn:nbn:de:bsz:291--ds-407150
hdl:20.500.11880/36599
http://dx.doi.org/10.22028/D291-40715
ISSN: 1089-7690
0021-9606
Datum des Eintrags: 13-Okt-2023
Bezeichnung des in Beziehung stehenden Objekts: Supplementary Material
In Beziehung stehendes Objekt: https://pubs.aip.org/jcp/article-supplement/2840735/zip/104109_1_epaps/
Fakultät: NT - Naturwissenschaftlich- Technische Fakultät
Fachrichtung: NT - Chemie
Professur: NT - Keiner Professur zugeordnet
Sammlung:SciDok - Der Wissenschaftsserver der Universität des Saarlandes

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