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Screened hybrid meta-GGA exchange-correlation functionals for extended systems

Abstract

Screened Hartree-Fock exchange integrated with semilocal exchange-correlation functionals often proficiently predict several solid-state properties. This is due to the inclusion of the desired nonlocality within the density functional approximations. The screened Hartree-Fock is included within the semilocal functional to compensate the short-range semilocal part which is subtracted from the base semilocal functional. The central task for constructing the screened exchange-correlation functional is to design the short-range semilocal functional. In designing the screened hybrid functionals, the exchange hole plays the prime role. In this work, we propose a meta-generalized gradient approximation (meta-GGA) level screened hybrid functional based on the local density approximation based exchange hole and the Tao-Mo semilocal functional. We extensively make an assessment of the newly proposed functional for several solid-state properties which includes lattice constants, bulk moduli, band gaps, and cohesive energies. Comparative study of the present functional with the GGA based hybrid functional HSE06 show that several solid-state properties can be substantially improved by going beyond GGA level.

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Publication details

The article was received on 29 Oct 2018, accepted on 27 Dec 2018 and first published on 11 Jan 2019


Article type: Paper
DOI: 10.1039/C8CP06715E
Citation: Phys. Chem. Chem. Phys., 2019, Accepted Manuscript
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    Screened hybrid meta-GGA exchange-correlation functionals for extended systems

    S. Jana and P. Samal, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C8CP06715E

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