[QE-users] Charge Transfer

[dv009200 at fh-muenster.de]

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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