[Wien] A suggestion about the hybrid functional

[Abderrahmane Reggad]

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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