Monte Carlo

[jona...@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

[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

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[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

[Jürg Hutter]

Hi

the latest versions of CP2K have the possibility to write files in the TREXIO format
(https://trex-coe.github.io/trexio/). This file format is supported by many QMC codes.

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of jona...@hotmail.com <jona...@hotmail.com>
Sent: Tuesday, May 6, 2025 2:58 PM
To: cp2k
Subject: Re: [CP2K:21441] Monte Carlo

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[jona...@hotmail.com]

Great, this is perfect, thank you! 

Best regards,

Jonas Båtnes