Hi What do you mean by onsite hybrid functional ? and how to classify EECE and HYBR methods ? http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf
and what do you mean by HYBR ? On Fri, 10 Apr 2020 at 14:05, Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > Hi, > > The meaning of hybrid is always for hybridization between > the Hartree-Fock and DFT exchanges. I don't think that hybrid has been > used for hybridization between exchange and correlation. At least not in > the WIEN2k user's guide. > > FT > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > Abderrahmane Reggad <abde.reg...@gmail.com> > *Sent:* Friday, April 10, 2020 1:38 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] A suggestion about the hybrid functional > > To wien2k developpers > > In hybrid functionals introduced by Axel Becke and implemented within > wien2k code, the term hybrid has two different meanings and it makes > confusion. > The first meaning is that hybridization is between Hartree-Fock and DFT > theories to express the exchange-correlation energy. The second meaning is > related to the onsite hybrid functionals. In this latter case, the > hybridization is between the exchange and correlation. The EECE is an > onsite hybrid with only exact exchange for selected states weheras the > onsite hybrid HYBR which is an hybrid functional with the two meanings of > hybridizations. > > My suggestion is to rename the the onsite hybrid functionals as follows: > > - Using the hybridization term only to express the hybridization between > the Hartree-Fock and DFT theories and using the proposed term ( mixing ) to > express mixing between between exchange and correlations interactions. > > - EECE for exact exchange > - MIX for HYBR choice > > I have always worked with the onsite hybrid functionals and I have propose > a similar notation that you will fing in the following link: > > https://www.sciencedirect.com/science/article/abs/pii/S0921452617303915 > > Best regards > > -- > Dr. Abderrahmane Reggad > Engineering Physics Laboratory > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, > Algeria > Tel: +213(0)561861963 - Algeria > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria
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