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

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Accurate prediction of molecular properties is crucial in chemistry and materials science.
• Existing density functional approximations face challenges with certain electronic structure problems.

Purpose of the Study:

• To develop and validate novel short- and long-range corrected (SLC) hybrid density functionals.
• To assess the performance of these functionals across a wide range of chemical applications.

Main Methods:

• Development of three SLC hybrid density functionals: SLC-LDA-D3, SLC-PBE-D3, and SLC-B97-D3.
• Inclusion of D3 dispersion corrections for improved accuracy.
• Systematic evaluation of functional performance on diverse datasets.

Main Results:

• SLC-PBE-D3 and SLC-B97-D3 demonstrate high accuracy for core ionization/excitation energies, thermochemistry, kinetics, and noncovalent interactions.
• SLC-B97-D3 shows significant improvements over ωB97X-D for core energies and charge-transfer problems.
• The functionals accurately predict fundamental gaps, ionization potentials, and electron affinities.

Conclusions:

• The developed SLC hybrid functionals offer a robust and accurate approach for various chemical calculations.
• SLC-B97-D3 provides a superior alternative to existing functionals for specific electronic structure challenges.
• These functionals advance the capability of computational chemistry for predicting molecular properties.