[CP2K-user] [CP2K:21438] Monte Carlo

[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 <jonas.baa 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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