[QE-developers] Implement a functional from libxc in QE

[Paolo Giannozzi]

The Al defect in SiO2 has a wrong structure with GGA ...
Sorry for the wrong subject of my original message.

Paolo

On Wed, May 6, 2020 at 8:54 PM Layla Martin-Samos <lmartinsamos at gmail.com>
wrote:

> Thank you Nicola, I always think at sp materials, and forget partially
> filled d bands ... :D! Thank you for the reference.
>
> cheers
>
> Layla
>
> Le mer. 6 mai 2020 à 20:06, Nicola Marzari <nicola.marzari at epfl.ch> a
> écrit :
>
>>
>>
>> Well, transition-metal oxides can be a good example - see the work here
>> from the "U" gang for the phonons in CoO - major differences:
>> https://arxiv.org/abs/1910.06195 (paper is now published in PRB).
>>
>> So, the question is when is EXX better than Hubbard, and one would want
>> DFPT+EXX rather than DFPT+U (that is available)? I think for localized
>> d/f orbitals the Hubbard approach is nicer, much less expensive, and
>> tuned to the actual system studied.
>>
>> In something where self-interaciton is less well identifiable (say, an
>> oxidized thiophene where the hole is difficult to describe), well, one
>> could not use U and would hope that EXX helps.
>>
>>                                 nicola
>>
>>
>>
>> On 06/05/2020 19:57, Layla Martin-Samos wrote:
>> > I am not aware of any case (material, molecule, ...) in which the
>> > vibrational spectra would have been so crappy with standard functionals
>> > (no fock) that could justify the burden of phonons with EXX
>> > (calculation, implementation etc...). Someone is aware of some
>> > application of that kind? (or maybe the question was on TDDFPT?)
>> >
>> > Layla
>> >
>> > Le mer. 6 mai 2020 à 18:58, Paolo Giannozzi <p.giannozzi at gmail.com
>> > <mailto:p.giannozzi at gmail.com>> a écrit :
>> >
>> >     Somebodty asked me the following question. Any comments (opther than
>> >     "it will be horribly slow")?
>> >
>> >      > Do you know if anyone working on implementing DFPT + hybrid
>> >     functionals ?
>> >
>> >     Paolo
>> >
>> >
>> >
>> >     --
>> >     Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> >     Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> >     Phone +39-0432-558216, fax +39-0432-558222
>> >
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>> >
>> >
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>> >
>>
>>
>> --
>> ----------------------------------------------------------------------
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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