[CP2K-user] [CP2K:20998] Performing constant potential simulation

xuan Garrett xw97259 at gmail.com
Tue Dec 24 09:51:07 UTC 2024


Dear cp2k,

Have a fine Day!

Here, I come to attempt to understand whether the current standard CP2K
code can support the simulation of constant potential with electric effect
like in this article: *J.  Phys. Chem. C* 2020, 124, 27, 14581–14591.

That, using the planar capacitor model under electric field, and with the
calculation of potential of zero charge U_PZC. I have learned that this
method is for electron neutral system (means CHARGE 0).

Here is the attached .inp file for illustration.  After my checking from
the cp2k tutorial about the using of &EXTERNAL_POTENTIAL section for
applying the electric field by Matt.

Best regards,
Xuan

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