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vdW (dispersion) correction and density functional perturbation theory.
Posted: Thu Feb 29, 2024 1:40 pm
by hszhao.cn@gmail.com
Based on the description
here:
Note, however, that these correction schemes are currently not available for calculations based on density functional perturbation theory.
So, in DFPT-related calculations, how do I apply vdW (dispersion) correction?
Regards,
Zhao
Re: vdW (dispersion) correction and density functional perturbation theory.
Posted: Wed Mar 06, 2024 12:31 am
by hszhao.cn@gmail.com
See
here for the related discussion.
Re: vdW (dispersion) correction and density functional perturbation theory.
Posted: Wed Mar 06, 2024 10:11 am
by merzuk.kaltak
Dear Zhao,
would you be more specific about "related DFPT-calculations"?
Are you interested in Piezo dielectric tensors and Born effective charges, etc. or in phonons?
Re: vdW (dispersion) correction and density functional perturbation theory.
Posted: Wed Mar 06, 2024 11:47 am
by hszhao.cn@gmail.com
Dear merzuk.kaltak,
I am only discussing this issue in general. There are currently no calculations related to any specific physical properties in my case.
Re: vdW (dispersion) correction and density functional perturbation theory.
Posted: Thu Mar 07, 2024 8:59 am
by merzuk.kaltak
Understood,
Piezo dielectric tensors and Born effective charges might be evaluated for this set of functionals with
LCALCEPS and
LPEAD.