Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections

TL;DR

This paper introduces new short- and long-range corrected hybrid density functionals with D3 dispersion corrections, demonstrating improved accuracy across a wide range of electronic structure applications compared to existing methods.

Contribution

The authors develop three novel SLC hybrid density functionals with D3 corrections, showing enhanced performance in core ionization, excitation energies, and charge-transfer problems.

Findings

SLC-PBE-D3 and SLC-B97-D3 are highly accurate for diverse applications.

SLC-B97-D3 outperforms omegaB97X-D in core ionization and excitation energies.

The new functionals improve self-interaction and asymptote issues.

Abstract

We propose a short- and long-range corrected (SLC) hybrid scheme employing 100% Hartree-Fock (HF) exchange at both zero and infinite interelectronic distances, wherein three SLC hybrid density functionals with the D3 dispersion corrections (SLC-LDA-D3, SLC-PBE-D3, and SLC-B97-D3) are developed. SLC-PBE-D3 and SLC-B97-D3 are shown to be accurate for a very diverse range of applications, such as core ionization and excitation energies, thermochemistry, kinetics, noncovalent interactions, dissociation of symmetric radical cations, vertical ionization potentials, vertical electron affinities, fundamental gaps, and valence, Rydberg, and long-range charge-transfer excitation energies. Relative to omegaB97X-D, SLC-B97-D3 provides significant improvement for core ionization and excitation energies and noticeable improvement for the self-interaction, asymptote, energy-gap, and charge-transfer problems, while performing similarly for thermochemistry, kinetics, and noncovalent interactions.