[Wien] A suggestion about the hybrid functional

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Apr 10 16:27:05 CEST 2020 

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 hyb​ridization 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
>         Wien at zeus.theochem.tuwien.ac.at
>         <mailto: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
> 
> 
> 
> -- 
> 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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