[CP2K-user] [CP2K:21441] Monte Carlo

[jona...@hotmail.com]

Thank you for such a quick response Thomas! 

Please tell me if it is possible for me to implement/create such a 
functionality  (DMC, VMD and PIMC) in CP2K or if someone has planned to 
create that functionality? 
If not, is it possible/useful to use the output of Kohn-Sham DFT 
calulations as input in QMCpack that can preform DMC, VMC and PIMC?

Best regards,
Jonas Båtnes

tirsdag 6. mai 2025 kl. 09:09:17 UTC+2 skrev Thomas Kühne:

> Dear Jonas Barnes, 
>
> variational MC and diffusion MC are not available in CP2K. 
> The PINT module supports only path-integral MD and
> cannot be combined with MC that permits for Metropolis 
> and Gibbs ensemble MC. 
> Only the specialized HELIUM code within the PINT section 
> has a MC step to explicitly include bosonic exchange. 
>
> Best regards, 
> Thomas Kühne
>
> Am 05.05.2025 um 11:03 schrieb jona... at hotmail.com <jona... at hotmail.com>:
>
> Hi! 
>
> I was wondering if anyone have experience with Path Integral Monte Carlo, 
> Variational Monte Carlo or Diffusion Monte Carlo in CP2K? 
>
> From the PINT module it seems that the Gibbs ensemble Monte Carlo is 
> supported, but more information can not be found. 
>
> Will be happy for all help I can get! 
>
> Best regards,
> Jonas Båtnes
>
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