Work

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

Year: 2016

Type: article

Abstract: We propose a short- and long-range corrected (SLC) hybrid scheme employing 100% Hartree-Fock 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 ωB97X-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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4967814

Authors: Chih-Wei Wang, Kerwin Hui, Jeng-Da Chai

Institution: National Taiwan University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Center for Theoretical Sciences, Ministry of Science and Technology, Taiwan, National Taiwan University

Awards: G4022114097, G4144196345, Frontiers in Density Functional Theory and Their Applications to Novel Nanomaterials, G6117952919