[Wien] A suggestion about the hybrid functional

[Abderrahmane Reggad]

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
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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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