[CP2K-user] [CP2K:21216] potential energy definition in MD

[Jürg Hutter]

Hi
in MD simulations using DFT the 'Potential' is just the total electronic energy from the
DFT calculation at given atomic positions.
Maybe, if you state more clearly what you want to do, we can give more specific answers.
regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of fsai... at gmail.com <fsaizpoy at gmail.com>
Sent: Wednesday, February 26, 2025 8:06 AM
To: cp2k
Subject: [CP2K:21213] potential energy definition in MD

Dear CP2k developers,
I would like to ask how is the potential energy defined in MD simulations? That is, what are the contributors to this property. I guess that for e.g. the Hartree and XC energy are sources to this property. If possible, it would be great if you could point me to the code lines that do this summation.

Sincerely,
 - Fernán Saiz, PhD
ALBA Synchrotron

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