Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence

TL;DR

This paper introduces new hybrid and semilocal meta-GGA functionals based on kinetic-energy-density dependence, demonstrating robust performance across various molecular properties and including dispersion corrections.

Contribution

It presents a new set of meta-GGA functionals with empirical parameters, based on a deeper understanding of kinetic-energy-density dependence, advancing density functional theory accuracy.

Findings

Robust performance on heats of formation, barrier heights, and noncovalent interactions.

Development of dispersion-corrected functionals.

Introduction of functionals with varying empirical parameters.

Abstract

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new meta-GGA resulting from the understanding of kinetic-energy-density dependence [J. Chem. Phys. 137, 051101 (2012)]. The obtained functionals show robust performances on the considered molecular systems for the properties of heats of formation, barrier heights, and noncovalent interactions. The pair-wise additive dispersion corrections to the functionals are also presented.