[CP2K-user] [CP2K:21358] Re: Is that reasonable to set an external electric field in electrocatalysis model?

[Jürg Hutter]

Hi

PERIODIC_EFIELD uses the Berry phase method. This only works for direct optimization and
equal orbital occupations. This combination is only possible with the OT solver.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Guozhen Zhang <histhinking at gmail.com>
Sent: Thursday, April 10, 2025 2:28 PM
To: cp2k
Subject: [CP2K:21357] Re: Is that reasonable to set an external electric field in electrocatalysis model?

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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