[CP2K-user] [CP2K:19272] Re: How do Atoms Move in an Electric Potential

[Dev Rana]

Just bumping this again. Hoping someone could chime in with their 
experience with CP2K and the external potential function and how it is 
applied.

Thanks!

On Thursday, September 21, 2023 at 9:45:50 PM UTC-4 Dev Rana wrote:

> 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!
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/779e4f33-e835-4275-82d5-f8efc4d06732n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230923/cb809080/attachment.htm>