[CP2K-user] [CP2K:20112] Re: Dipole correction for solvated slab

[Matt Watkins]

Check literature. For decent sized system with polar solvent probably not 
significant.

On Wednesday 17 April 2024 at 09:08:56 UTC+1 Léon Luntadila Lufungula wrote:

> Hi Matt
>
> Thanks for the answer, I also thought a surface dipole correction without 
> vacuum did not make sense. 
> So is it correct then to ignore enabling the surface dipole correction  
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#CP2K_INPUT.FORCE_EVAL.DFT.SURFACE_DIPOLE_CORRECTION>in 
> a fully solvated system or is there some other way to correct for possible 
> periodic artefacts?
>
> Kind regards
> Léon
>
> On Wednesday 17 April 2024 at 10:05:02 UTC+2 Matt Watkins wrote:
>
>> 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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