[Wien] A suggestion about the hybrid functional
Abderrahmane Reggad
abde.reggad at gmail.com
Fri Apr 10 20:03:47 CEST 2020
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.tran at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Abderrahmane Reggad <abde.reggad at 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 <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
>> > _______________________________________________
>> > 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
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
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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
>> > Wien at 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: 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
> _______________________________________________
> Wien mailing list
> Wien at 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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