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Issue 47, 2012
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Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

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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.

Graphical abstract: Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

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Publication details

The article was received on 27 Jul 2012, accepted on 17 Sep 2012 and first published on 17 Sep 2012


Article type: Communication
DOI: 10.1039/C2CP42576A
Citation: Phys. Chem. Chem. Phys., 2012,14, 16187-16191

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

    R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys., 2012, 14, 16187
    DOI: 10.1039/C2CP42576A

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