[Wien] A suggestion about the hybrid functional
Tran, Fabien
fabien.tran at tuwien.ac.at
Fri Apr 10 17:48:12 CEST 2020
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<mailto: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>
> <mailto: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>
> <mailto: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>
> <mailto: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>
> <mailto: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> <mailto: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>
> <mailto: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>
> <mailto: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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> SEARCH the MAILING-LIST 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
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> 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
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--
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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<mailto:blaha at theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.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
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