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.reg...@gmail.com
<mailto:abde.reg...@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.t...@tuwien.ac.at
<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Abderrahmane Reggad <abde.reg...@gmail.com
<mailto:abde.reg...@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.t...@tuwien.ac.at <mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf
of Abderrahmane Reggad <abde.reg...@gmail.com
<mailto:abde.reg...@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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--
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