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

[Layla Martin-Samos]

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> 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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