Performing constant potential simulation

[xuan Garrett]

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

[Guozhen Zhang]

Hi Xuan,

Does &EXTERNAL_POTENTIAL work in an AIMD simulation? 

Best,

Guozhen

[xuan Garrett]

It works. But the hartree potential should be careful. Hartree potential does not include the external part.

Guozhen Zhang <histh...@gmail.com>于2025年4月10日 周四20:54写道：

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