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

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.

8 pages, 2 figures

References in corpus (6)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Perspective on density functional theory
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• Finding Density Functionals with Machine Learning
• Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

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