potential energy definition in MD

[fsai...@gmail.com]

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

[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

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

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[fsai...@gmail.com]

Hi,

I need to track the potential energy of a system during an AIMD run as an indicator of its deformation under extreme conditions. The idea is to collect the equivalent of the potential energy obtained from classical MD with force fields, but using instead the ab initio Hamiltonian.

Regards,

 - Fernan

[Jürg Hutter]

So, that is the total electronic energy printed.

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of fsai...@gmail.com <fsai...@gmail.com>

Sent: Wednesday, March 5, 2025 3:35 PM
To: cp2k
Subject: Re: [CP2K:21251] potential energy definition in MD

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