[CP2K-user] [CP2K:19271] How do Atoms Move in an Electric Potential

Dev Rana dev.rana3 at gmail.com
Fri Sep 22 01:45:50 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)?

The way that CP2K applies the gradient is 2x, meaning that further away 
(x=10), the potential is 20 and nearer (x=1) the potential is 2. Wouldn't 
this imply then that cations flow to the more negative direction (-x 
direction) and anions flow to the higher potential (+x-direction)?

Just trying to wrap my head around this. Thanks!

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