The strong-correlation factor of the recent KP16/B13 exchange–correlation functional has been adapted and applied to the framework of local hybrid (LH) functionals. The expression identifiable as nondynamical (NDC) and dynamical (DC) correlations in LHs is modified by inserting a position-dependent KP16/B13-style strong-correlation factor qAC(r) based on a local version of the adiabatic connection. Different ways of deriving this factor are evaluated for a simple one-parameter LH based on the local density approximation. While the direct derivation from the LH NDC term fails due to known deficiencies, hybrid approaches, where the factor is determined from the B13 NDC term as in KP16/B13 itself, provide remarkable improvements. In particular, a modified B13 NDC expression using Patra’s exchange-hole curvature showed promising results. When applied to the simple LH as a first attempt, it reduces atomic fractional-spin errors and deficiencies of spin-restricted bond dissociation curves to a similar extent as the KP16/B13 functional itself while maintaining the good accuracy of the underlying LH for atomization energies and reaction barriers in weakly correlated situations. The performance of different NDC expressions in deriving strong-correlation corrections is analyzed, and areas for further improvements of strong-correlation corrected LHs and related approaches are identified. All the approaches evaluated in this work have been implemented self-consistently into a developers’ version of the Turbomole program.
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14 October 2021
Research Article|
October 11 2021
Local hybrid functionals augmented by a strong-correlation model
Artur Wodyński
;
Artur Wodyński
a)
Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie
, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany
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Alexei V. Arbuznikov
;
Alexei V. Arbuznikov
b)
Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie
, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany
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Martin Kaupp
Martin Kaupp
c)
Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie
, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany
c)Author to whom correspondence should be addressed: [email protected]
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 155, 144101 (2021)
Article history
Received:
June 03 2021
Accepted:
September 20 2021
Citation
Artur Wodyński, Alexei V. Arbuznikov, Martin Kaupp; Local hybrid functionals augmented by a strong-correlation model. J. Chem. Phys. 14 October 2021; 155 (14): 144101. https://doi.org/10.1063/5.0058917
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