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Issue 13, 2018
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A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional

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Abstract

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been applied to the meta-GGA rung by using the density matrix expansion based semilocal exchange hole (or functional). The hybrid functional proposed here utilizes the spherically averaged density matrix expansion based exchange hole in the range separation scheme. For slowly varying density correction the range separation scheme is employed only through the local density approximation based exchange hole coupled with the corresponding fourth order gradient approximate Tao–Mo enhancement factor. The comprehensive testing and performance of the newly constructed functional indicates its applicability in describing several molecular properties. The most appealing feature of this present screened hybrid functional is that it will be practically very useful in describing solid-state properties at the meta-GGA level.

Graphical abstract: A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional

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Publication details

The article was received on 16 Jan 2018, accepted on 06 Mar 2018 and first published on 06 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00333E
Citation: Phys. Chem. Chem. Phys., 2018,20, 8999-9005
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    A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional

    S. Jana and P. Samal, Phys. Chem. Chem. Phys., 2018, 20, 8999
    DOI: 10.1039/C8CP00333E

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