[CP2K-user] [CP2K:14160] How does CP2K handle CHARGE in Periodic boundary conditions?
dev.... at gmail.com
Thu Nov 5 21:21:02 UTC 2020
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.
> 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
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