If EECE is not onsite hybrid functional then hybrid means hybridization between exchange and correlation energy for localized states and doesn't mean hybridization between Hartree-Fock and DFT energies for localized states.
More question: What's the difference between the full hybrid and onsite hybrid functionals ? and how in which one do you classify the exact exchange functional? Reference: http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf On Fri, 10 Apr 2020 at 16:27, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > No. > > As Fabien explained: > > EECE is : exact exchange for correlated electrons; i.e. it is 100% HFx + > DFT-correlation (inside the spheres and for one l only). > > onsite-HYBR: is hybrid DFT, like your second equation, but again only > inside the sphere and for one l only. > > "full hybrids" is full-blown (for all states, in the whole unitcell) > Hybrid-DFT with alpha according your input and DFT-correlation according > your choice (case.in0). > > Am 10.04.2020 um 16:14 schrieb Abderrahmane Reggad: > > EECE is onsite hybrid or not ? > > > > Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and > > is different from I know > > > > What about these 2 equations > > > > Exc (EECE) =EDFTxc+α(EHFx−EDFTxc) > > Exc(HYBR) =EDFTxc+α(EHFx−EDFTx) > > > > > > > > On Fri, 10 Apr 2020 at 16:04, Abderrahmane Reggad <abde.reg...@gmail.com > > <mailto:abde.reg...@gmail.com>> wrote: > > > > EECE is onsite hybrid or not ? > > > > Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres > > and is different from I know > > > > What about these 2 equations in the joined picture: > > > > > > > > > > > > On Fri, 10 Apr 2020 at 15:25, Tran, Fabien <fabien.t...@tuwien.ac.at > > <mailto:fabien.t...@tuwien.ac.at>> wrote: > > > > "onsite hybrid" means hybrid applied only inside chosen LAPW > > spheres (this is HYBR). > > > > EECE is also onsite, but 100% Hartree-Fock inside chosen LAPW > > spheres: onsite-HF. > > > > > > > ------------------------------------------------------------------------ > > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at > > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of > > Abderrahmane Reggad <abde.reg...@gmail.com > > <mailto:abde.reg...@gmail.com>> > > *Sent:* Friday, April 10, 2020 3:03 PM > > *To:* A Mailing list for WIEN2k users > > *Subject:* Re: [Wien] A suggestion about the hybrid functional > > 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 <mailto: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 > > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf > > of Abderrahmane Reggad <abde.reg...@gmail.com > > <mailto: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 > > <mailto: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 > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > <mailto: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 > > > > > > > > -- > > 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 > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > _______________________________________________ > 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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