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"Beyond-Zero-Sum" Range-Separated Local Hybrid Functional with Improved Dynamical Correlation.

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New range-separated local hybrid (RSLH) functionals, like ωLH25tdE, significantly improve density functional approximations by addressing strong correlation and delocalization errors. This advancement offers superior accuracy for thermochemistry, kinetics, and interactions.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science
  • Theoretical Chemistry

Background:

  • Range-separated local hybrid (RSLH) functionals aim to balance delocalization and static correlation errors.
  • Previous functionals like ωLH23tdE showed promise but required further refinement.

Purpose of the Study:

  • To evaluate modifications to dynamical correlation in strong correlation-corrected RSLHs (scRSLHs).
  • To assess the performance impact on the GMTKN55 database, covering thermochemistry, kinetics, and noncovalent interactions.

Main Methods:

  • Replacing B95c correlation with a reoptimized B97c power-series expansion in scRSLHs.
  • Augmenting the new ωLH25tdE functional with DFT-D4 dispersion corrections.
  • Evaluating performance on the comprehensive GMTKN55 benchmark database.

Main Results:

  • The ωLH25tdE scRSLH achieved a GMTKN55 WTMAD-2 value of 2.64 kcal/mol, the lowest for any rung 4 functional.
  • Demonstrated excellent performance in self-consistent calculations.
  • Showcased retained accuracy for spin-restricted bond dissociation and removal of spin contamination.

Conclusions:

  • The developed ωLH25tdE scRSLH represents a significant advancement in density functional approximations.
  • It offers a new paradigm for handling strong correlation and delocalization errors.
  • Provides accurate predictions for a wide range of chemical properties, including quasiparticle energies.