[CP2K-user] [CP2K:21357] Re: Is that reasonable to set an external electric field in electrocatalysis model?

[Guozhen Zhang]

Hi  William and everyone of cp2k community,
  
      I have a similar question regarding to applying electric field in 
AIMD. Since I used a metal surface in the model, I cannot obtain converged 
SCF in conjunction with OT technique. Yet OT seems to be the preferred 
method as the electric field is applied using  the keyword PERIODIC_EFIELD. 
Any recommendation for addressing this dilemma?

       Best,

       Guozhen

On Friday, March 29, 2024 at 11:47:31 PM UTC+8 Villain IP wrote:

> Hello everyone! Currently, I'm engaged in simulating a CO2 Reduction 
> Reaction (CO2RR) on a metal slab using AIMD modeling. I'm contemplating the 
> inclusion of an external electric field in my electrocatalysis model during 
> the AIMD simulation. My rationale behind this is to assess the impact of 
> various applied voltages on the performance of the reaction. Could 
> incorporating such an external electric field be beneficial or reasonale 
> for my model? I'd appreciate any insights and discussion on this matter.
>
> William Ip
>

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