[CP2K-user] [CP2K:21446] Monte Carlo

[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

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

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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