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

[Layla Martin-Samos]

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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>
>
> --
> ----------------------------------------------------------------------
> 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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