[QE-users] Charge Transfer

[Felipe Toledo Carrasco]

Dear Dominik Voigt:

Thanks for your answer.

Regards


El mié., 24 jun. 2020 a las 2:37, <dv009200 at fh-muenster.de> escribió:

> Dear Felipe,
>
> you can try to calculate Lowdin charges with projwfc.x and see how the
> Lowdin partition reacts to changes in your system (or you calculate Bader
> charges).
>
> These older Forum discussions may help:
>
> https://lists.quantum-espresso.org/pipermail/users/2016-February/034594.html
> https://lists.quantum-espresso.org/pipermail/users/2013-June/027414.html
>
> Also to further confirm charge transfer you can calculate electron density
> differences between your slab+molecule system and the stand alone
> components with pp.x.
>
> Best Regards
>
> Dominik Voigt
>
>
> Dominik Voigt
> PhD Student University of Applied Sciences Münster
> Department of Physical Chemistry
>
> > Dear Quantum Espresso community:
> >
> > I am a new QE user.
> >
> > For an adsorption study: How can the charge transfer between a
> > substrate and surface be calculated?
> >
> > Please, I will be grateful if you help me with this,
> > Regards,
> >
> > --
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-- 
Felipe Toledo Carrasco
Licenciado en Ciencias Químicas - Químico
Concepción - Chile
2018
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