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

[Thomas Kühne]

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 <dev.... 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
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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