[QE-users] Charge distribution between two separate objects

[Paolo Giannozzi]

How did you compute the "charge on water"?

Paolo

On Mon, Oct 15, 2018 at 5:57 PM Dan Gil <dan.gil9973 at gmail.com> wrote:

> Dear QE Users,
>
> I am trying looking at how the electron density redistributes itself when
> two objects are in close proximity. The two objects in questions is a water
> molecule and a quartz (001) crystal.
>
> At far distances (> 1 nm) between the water and the quartz, I expect (very
> close to) zero charge on either water or quartz. However, I am finding the
> contrary. At 3 nm between (defined as the distance between two closest
> atoms) the charge on water is ~0.01 e.
>
> I am wondering if this result is expected due to the computational
> limitations... Or if I can mitigate this problem with a computationally
> efficient way.
>
> Best Regards,
>
> Dan Gil
> PhD Candidate
> Dept. Chemical and Biomolecular Engineering
> Case Western Reserve University
>
>
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-- 
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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