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Updated: Oct 16, 2025

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Local hybrid functionals augmented by a strong-correlation model.

Artur Wodyński1, Alexei V Arbuznikov1, Martin Kaupp1

  • 1Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany.

The Journal of Chemical Physics
|October 16, 2021
PubMed
Summary
This summary is machine-generated.

This study adapts a strong-correlation factor for local hybrid functionals, improving accuracy in chemical calculations. Hybrid approaches significantly reduce errors in fractional-spin and bond dissociation, matching advanced functional performance.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Local hybrid (LH) functionals are crucial for accurate electronic structure calculations.
  • Strong correlation effects pose challenges for standard density functional approximations.
  • Existing methods struggle with nondynamical (NDC) and dynamical (DC) correlation descriptions.

Purpose of the Study:

  • To adapt and apply the KP16/B13 strong-correlation factor to local hybrid functionals.
  • To investigate methods for deriving a position-dependent strong-correlation factor qAC(r).
  • To evaluate the performance of these modified LH functionals in addressing correlation deficiencies.

Main Methods:

  • Modification of LH functionals by incorporating a KP16/B13-style strong-correlation factor.
  • Derivation of the factor qAC(r) using a local adiabatic connection approach.
  • Evaluation of different NDC expressions, including a modified B13 NDC term with Patra's exchange-hole curvature.
  • Self-consistent implementation within a developer's version of the Turbomole program.

Main Results:

  • Hybrid approaches for deriving the strong-correlation factor yield significant improvements over direct derivation.
  • A modified B13 NDC expression shows promising results, reducing fractional-spin errors and bond dissociation curve deficiencies.
  • The modified LH functional maintains high accuracy for atomization energies and reaction barriers in weakly correlated systems.
  • Performance analysis identifies areas for further refinement of strong-correlation corrected LHs.

Conclusions:

  • Adapting the KP16/B13 strong-correlation factor via hybrid methods offers a promising route to enhance LH functionals.
  • These improved functionals effectively address deficiencies in describing strongly correlated systems.
  • The study provides a foundation for developing more robust and accurate quantum chemical methods.