[Wien] A suggestion about the hybrid functional

[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>
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>
> 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> on behalf of
>> Abderrahmane Reggad <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>
>> 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> on behalf of
>>> Abderrahmane Reggad <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
>>> 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
>> _______________________________________________
>> 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
>


-- 
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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