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doi:10.22028/D291-40715
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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