Thanls for the explanations anf the links but unfortunately I couldn't well comunicate the message
Best regards On Fri, 10 Apr 2020 at 17:48, Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200541371 > > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.155108 > > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.80.235109 > > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118 > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > Abderrahmane Reggad <abde.reg...@gmail.com> > *Sent:* Friday, April 10, 2020 5:38 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] A suggestion about the hybrid functional > > 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 > _______________________________________________ > 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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