[Wien] A suggestion about the hybrid functional

[Tran, Fabien]

"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<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
_______________________________________________
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200410/064e6d7d/attachment.html>