Work

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

Year: 2013

Type: article

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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4789414

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

Institutions: Tulane University, Rice University, King Abdulaziz University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Deutsche Forschungsgemeinschaft

Awards: Strong Correlations from Constrained Mean-Field Approaches, G24993241, Density Functional Theory of Electronic Structure