How does CP2K handle CHARGE in Periodic boundary conditions?

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Dev Rana

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Nov 2, 2020, 11:36:33 AM11/2/20
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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!

Thomas Kühne

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Nov 2, 2020, 2:06:40 PM11/2/20
to 'Dorothea Golze' via cp2k
Yes, it concerns the unit cell only and entails a uniformly distributed 
compensation charge to neutralize the cell for the Ewald summation. 

Best, 
Thomas

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Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
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Dev Rana

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Nov 5, 2020, 4:21:02 PM11/5/20
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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 <dev....@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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Matt W

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Nov 6, 2020, 6:26:15 AM11/6/20
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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

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