[CP2K-user] [CP2K:19270] How do Atoms Move in an Electric Potential

Dev Rana dev.rana3 at gmail.com
Thu Sep 21 18:52:31 UTC 2023

Hi All,

I had a theoretical question regarding the electric potential that is 
applied in CP2K.

Let's say that a simulation box has a electric potential gradient applied 
to it in the +x-direction: electric potential gradient = 2X

If you have positively charged ions (cations) and negatively charged ions 
(anions), which direction would they flow in relation to the electric 
potential gradient within CP2K?

Do cations flow in the direction of the gradient (+x-direction) or against 
the gradient (-x-direction)?

In an isolated system, positively charged atoms would flow in the positive 
direction and negative atoms would flow in the negative direction toward a 
negatively charged region. However, in a system with PBC the region outside 
of the simulation box would be the opposite charge of the negative/positive 
ends of the main simulation box to "compensate". Just trying to wrap my 
head around this. Thanks!

Thank you!
Best Regards,
Devyesh Rana

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