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 ===================================== Abdesalem HOUARI ------------------------------------------------------------------------------------------- Department of physics, Theoretical Physics Laboratory University of Bejaia-06000. Algeria. E-mail: [email protected] & [email protected] https://sites.google.com/site/houariabdeslam/homepage =======================================
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