[CP2K-user] [CP2K:21525] Re: Runs at constant voltage!

[Michela Benazzi]

Hello everyone! I would genuinely love some advice from other 
electrochemistry folks. Thank you very much for your patience!

If the answer is just to test it, I will. I just want to avoid common 
pitfalls I might not be aware of. Thank you,

Michela

On Thursday, April 24, 2025 at 1:07:57 AM UTC-4 Michela Benazzi wrote:

> Hello everyone,
>
> I have posted here before regarding MD of electrochemical systems ran at 
> potentiostatic/constant voltage settings. I am uncertain of how to run MD 
> using a single constant voltage for my periodic unit cell. From my 
> understanding:
>
>    1. PERIODIC_EFIELD can have a constant electric field value, but that 
>    still means that the potential is varying with space.
>    2. EXTERNAL_POTENTIAL requires a functional that uses space 
>    coordinates, so I still cannot use for runs at a constant applied voltage.
>
> Are there any work arounds for anyone who has needed to replicate 
> potentiostatic experiments? Am I better off just adding electrons to the 
> system manually using CHARGE?
>
> --> adding electrons manually, I think the next step would be to extract 
> the electrostatic potential, but to be honest it seems to be a very 
> roundabout, incorrect way to derive potential. And it would require me to 
> blindly test different # added electrons before finding my target potential.
>
> I would love to know what has worked for other electrochemistry people 
> before. Thank you!
>
> Michela
>

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