title: 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. 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.
authors: Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.
authors: Jianwei
authors: J
authors: Sun
authors: Robin
authors: R
authors: Haunschild
authors: Bing
authors: B
authors: Xiao
authors: Ireneusz W
authors: IW
authors: Bulik
authors: Gustavo E
authors: GE
authors: Scuseria
authors: John P
authors: JP
authors: Perdew