[CP2K-user] [CP2K:20110] Re: Dipole correction for solvated slab

[Matt Watkins]

Applying a dipole correction self consistently in the calculation only 
makes sense with a vacuum present.
There are energy correction terms arising from dipoles that can be applied 
in many situations to account for periodic artifacts.
Matt

On Monday 15 April 2024 at 09:54:21 UTC+1 Léon Luntadila Lufungula wrote:

> Dear all,
>
> I'm looking for an answer to a simple (and probably stupid) question. 
>
> I know that you need to set  up a dipole correction when modeling a slab 
> in vacuum with 3D periodic boundary conditions, but I was wondering if this 
> is also necessary when the vacuum is filled with solvent molecules? From 
> what I understand, the dipole correction is performed in the vacuum region 
> and results in a flat profile of the electrostatic potential plot inside 
> the vacuum region (apart from the region where the correction is applied) 
> as you would expect for such a plot in the vacuum region. So a dipole 
> correction seems incorrect adn ill-defined in a system without vacuum, 
> however, I have heard from several people that they do apply a dipole 
> correction even in a solvated system... Perhaps they used a different type 
> of solvated system where there is still a vacuum region present (i.e., a 
> vacuum-solvent-slab-solvent-vacuum box)?
>
> Kind regards,
> Léon
>

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