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Strong-correlation density functionals made simple.

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
|June 30, 2023
PubMed
Summary
This summary is machine-generated.

Researchers developed simplified strong-correlation (sc) corrections for local hybrid functionals. New methods, like scLH23t-mBR and scLH23t-tPBE, improve accuracy by comparing exchange-energy densities, reducing errors in calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Previous work incorporated strong-correlation (sc) corrections into local hybrid functionals using a hybrid procedure.
  • This involved applying an sc factor derived from specific functional machinery to the nonlocal correlation term.
  • The existing methods faced limitations in simplification and universality.

Purpose of the Study:

  • To develop a simplified method for constructing adiabatic-connection factors for strong-correlation-corrected local hybrids (scLHs).
  • To enable the use of various semi-local exchange-energy densities in constructing local adiabatic connections.
  • To derive new, competitive scLH functionals with improved accuracy and reduced errors.

Main Methods:

  • A simplified procedure for adiabatic-connection factors based on comparing semi-local and exact exchange-energy densities.
  • Utilizing Becke's B05 real-space treatment of nondynamical correlation.
  • Deriving scLH functionals using modified Becke-Roussel (mBR) or Perdew-Burke-Ernzerhof (PBE) energy densities.

Main Results:

  • Successful derivation of competitive scLHs: scLH23t-mBR and scLH23t-tPBE functionals.
  • These functionals exhibit low fractional spin errors.
  • They maintain good performance for weakly correlated systems and show potential for reducing unphysical maxima in bond-dissociation curves.

Conclusions:

  • The simplified derivations provide a basis for future constructions of exchange-correlation functionals.
  • These methods facilitate straightforward implementation, avoiding the trade-off between self-interaction and static-correlation errors.
  • The study offers a pathway to more accurate and versatile quantum chemical calculations.