[QE-users] hybrid fucntionals with any DFT one

[Abdeslam Houari]

Hello,

In the hybrid functionals (PBE0, HSE06 ..etc ), a part of the PBE exchange (25%) is replaced by the EXX (Fock term). For example in HSE06, the functional reads :
E(HSE06)xc = 1/4E(Fock,S)x + 3/4E(PBE,S)x + E(PBE,L)x + E(PBE)c

In principle, it is possible to use any DFT functional and not only PBE in the formula. What about using HSE06 with PBEsol ? is it possible in QE ?I can also ask why not to extend HSE06 with meta-GGA (TPSS or SCAN) instead of PBE ?

Best regardsAbdeslam

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Abdesalem HOUARI
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Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at univ-bejaia.dz & habdslam at yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
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