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Phys Chem Chem Phys. 2012 Dec 21;14(47):16187-91. doi: 10.1039/c2cp42576a. Epub 2012 Nov 6.

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics.

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1
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.

Abstract

We present two new exchange-correlation functionals for hybrid Kohn-Sham electronic structure calculations based on the nonseparable functional form introduced recently in the N12 and MN12-L functionals but now with the addition of screened Hartree-Fock exchange. The first functional depends on the density and the density gradient and is called N12-SX; the second functional depends on the density, the density gradient, and the kinetic energy density and is called MN12-SX. Both new functionals include a portion of the Hartree-Fock exchange at short-range, but Hartree-Fock exchange is screened at long range. The accuracies of the two new functionals are compared to those of the recent N12 and MN12-L local functionals to show the effect of adding screened exchange, are compared to the previously best available screened exchange functional, HSE06, and are compared to the best available global-hybrid generalized gradient approximation (GGA) and to a high-performance long-range-corrected meta-GGA.

PMID:
23132141
DOI:
10.1039/c2cp42576a

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