[CP2K-user] [CP2K:14160] How does CP2K handle CHARGE in Periodic boundary conditions?

[Matt W]

Special care is needed when comparing cells with different total charges. 
There is a huge literature here. For instance:

<plug>TR Durrant, ST Murphy, MB Watkins, AL Shluger, The Journal of 
chemical physics (2019) 149, 024103</plug> or many works from Zunger, 
Pasquerello, ...

Matt

On Thursday, November 5, 2020 at 9:21:02 PM UTC Dev Rana wrote:

> Thank you! That is incredibly helpful!
>
> In most other systems, Schrodinger or LAMMPS or GROMACS, I've seen that an 
> additional CHARGE in a PBC will result in an infinite charge which 
> effectively makes a PBC/CHARGE useless. 
>
>
> On Monday, November 2, 2020 at 2:06:40 PM UTC-5, tkuehne wrote:
>
>> Yes, it concerns the unit cell only and entails a uniformly distributed 
>> compensation charge to neutralize the cell for the Ewald summation. 
>>
>> Best, 
>>
> Thomas
>>
>> Am 02.11.2020 um 17:36 schrieb Dev Rana <d... at gmail.com>:
>>
>> How does CP2K handle CHARGE in Periodic boundary conditions?
>>
>> I would expect a case such as this to be an infinitely charged system, 
>> but would like to verify if this is true for CP2K or does it intelligently 
>> only apply it to the original unit cell?
>>
>> Thank you!
>>
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>> ==============================
>> Thomas D. Kühne
>> Dynamics of Condensed Matter
>> Chair of Theoretical Chemistry
>> University of Paderborn
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