Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 6, 2019
Previous Article Next Article

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

Author affiliations

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 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

Back to tab navigation

Supplementary files

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

  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements