[Wien] A suggestion about the hybrid functional
Abderrahmane Reggad
abde.reggad at gmail.com
Fri Apr 10 17:38:02 CEST 2020
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 <pblaha at 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.reggad at gmail.com
> > <mailto:abde.reggad at 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.tran at tuwien.ac.at
> > <mailto:fabien.tran at 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-bounces at zeus.theochem.tuwien.ac.at
> > <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
> > Abderrahmane Reggad <abde.reggad at gmail.com
> > <mailto:abde.reggad at 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.tran at tuwien.ac.at <mailto:fabien.tran at 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-bounces at zeus.theochem.tuwien.ac.at
> > <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf
> > of Abderrahmane Reggad <abde.reggad at gmail.com
> > <mailto:abde.reggad at 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
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> >
> >
> >
> > --
> > Dr. Abderrahmane Reggad
> > Engineering Physics Laboratory
> > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret,
> > 14000, Algeria
> > Tel: +213(0)561861963 - Algeria
> > _______________________________________________
> > Wien mailing list
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> >
> >
> >
> > --
> > 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
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> >
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW:
>
> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>
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--
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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