Charged cell in AIMD using PBC

[Hasan Tunçer]

Dear CP2K community,

I am planning to perform QM molecular dynamics simulations in CP2K for a system with a total charge of +3, using periodic boundary conditions. I understand that charged systems under PBC can lead to issues due to long-range electrostatics.

I've read that CP2K handles this by introducing a uniform neutralizing background charge. Does CP2K apply this correction automatically, or do I need to explicitly include a specific command in the input file to enable it?

Any clarification would be greatly appreciated.

Best regards,

Hasan

[Jürg Hutter]

Hi
background charge is added by default, no input is needed.
regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Hasan Tunçer <tuncer...@gmail.com>
Sent: Tuesday, July 22, 2025 5:46 PM
To: cp2k
Subject: [CP2K:21680] Charged cell in AIMD using PBC

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