[CP2K-user] [CP2K:21527] Re: Runs at constant voltage!

[Marcella Iannuzzi]

For example .....
https://www.nature.com/articles/s41563-019-0356-x
https://onlinelibrary.wiley.com/doi/chapter-epub/10.1002/9781119605652.ch5?saml_referrer#accessDenialLayout
https://pubs.acs.org/doi/full/10.1021/acs.jctc.4c00371
https://pubs.acs.org/doi/10.1021/jacsau.1c00108
https://www.sciencedirect.com/science/article/pii/S2666386422000261
https://www.nature.com/articles/s42004-025-01446-w
https://arxiv.org/html/2407.17740v1
https://pmc.ncbi.nlm.nih.gov/articles/PMC9227731/

Regards
Marcella

On Saturday, June 7, 2025 at 1:31:43 PM UTC+2 bnzmi... at gmail.com wrote:

> 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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