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arXiv · 1301.2239

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

Jianwei Sun·Robin Haunschild·Bing Xiao·Ireneusz W. Bulik·Gustavo E. Scuseria·John P. Perdew
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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.

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Jianwei Sun, Robin Haunschild, Bing Xiao, Ireneusz W. Bulik, Gustavo E. Scuseria, John P. Perdew. 2013-01-10. Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence. https://doi.org/10.1063/1.4789414

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