[QE-users] Charge distribution between two separate objects

[Dan Gil]

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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