[CP2K-user] [CP2K:21251] potential energy definition in MD

[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

On Wednesday, February 26, 2025 at 10:42:56 AM UTC+1 Jürg Hutter wrote:

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