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Steffen Fauser1, Egor Trushin1, Christian Neiss1

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New orbital-dependent correlation energy functionals, called σ-functionals, achieve chemical accuracy for main group chemistry and high accuracy for transition metals. These functionals offer a computationally efficient alternative to traditional methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Orbital-dependent functionals for Kohn-Sham (KS) correlation energy, specifically σ-functionals, represent a novel approach.
  • These functionals are conceptually linked to the direct random phase approximation (dRPA) but feature an optimized function.
  • Previous work established a PBE-based σ-functional, necessitating further development with diverse input functionals.

Purpose of the Study:

  • To introduce and evaluate new σ-functionals derived from meta-GGA (TPSS) and hybrid-functional (PBE0, B3LYP) KS calculations.
  • To expand the optimization of σ-functionals using a larger set of reference data, including 3d-transition metal compounds.
  • To reparameterize the PBE-based σ-functional with the expanded dataset.

Main Methods:

  • Development of σ-functionals utilizing input orbitals and eigenvalues from TPSS, PBE0, and B3LYP exchange-correlation functionals.
  • Optimization of these functionals against extensive reference datasets covering atomization, reaction, transition state, and non-covalent interaction energies.
  • Inclusion of 3d-transition metal compounds in the reference sets for broader applicability.

Main Results:

  • σ-functionals based on PBE0 and B3LYP achieve chemical accuracy for main group chemistry.
  • The B3LYP-based σ-functional shows excellent performance for a large reaction dataset (W4-11RE), rivaling coupled cluster methods.
  • Accuracies of approximately 2 kcal/mol are obtained for 3d-transition metal chemistry, with lower computational cost than preceding hybrid calculations.

Conclusions:

  • The developed σ-functionals offer a highly accurate and computationally efficient route to calculating correlation energies.
  • These functionals demonstrate significant potential for applications in both main group and transition metal chemistry.
  • The findings suggest σ-functionals are a promising advancement in electronic structure theory.