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Issue 6, 2019
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Screened hybrid meta-GGA exchange–correlation functionals for extended systems

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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 non-locality 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 include lattice constants, bulk moduli, band gaps, and cohesive energies. A comparison of the results for the present functional to those for the GGA-based hybrid functional HSE06 confirms that several solid-state properties can be substantially improved by going beyond the GGA level.

Graphical abstract: Screened hybrid meta-GGA exchange–correlation functionals for extended systems

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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., 2019,21, 3002-3015

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

    S. Jana and P. Samal, Phys. Chem. Chem. Phys., 2019, 21, 3002
    DOI: 10.1039/C8CP06715E

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