Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

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-d...

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Bibliographic Details
Published in:The Journal of chemical physics 2013-01, Vol.138 (4), p.044113-044113
Main Authors: Sun, Jianwei, Haunschild, Robin, Xiao, Bing, Bulik, Ireneusz W, Scuseria, Gustavo E, Perdew, John P
Format: Article
Language:English
Subjects:
Additives
Approximation
Barriers
Dispersions
Empirical analysis
Functionals
Heat of formation
Sun
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Summary: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. Sun, B. Xiao, and A. Ruzsinszky, 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4789414