Thank you for such a quick response Thomas! <div><br /></div><div>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? </div><div>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?</div><div><br /></div><div>Best regards,</div><div>Jonas Båtnes<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">tirsdag 6. mai 2025 kl. 09:09:17 UTC+2 skrev Thomas Kühne:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="line-break:after-white-space">Dear Jonas Barnes, <div><br></div><div>variational MC and diffusion MC are not available in CP2K. </div><div>The PINT module supports only path-integral MD and</div><div>cannot be combined with MC that permits for Metropolis </div><div>and Gibbs ensemble MC. </div><div>Only the specialized HELIUM code within the PINT section </div><div>has a MC step to explicitly include bosonic exchange. </div><div><br></div><div>Best regards, </div><div>Thomas Kühne</div><div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 05.05.2025 um 11:03 schrieb <a href data-email-masked rel="nofollow">jona...@hotmail.com</a> <<a href data-email-masked rel="nofollow">jona...@hotmail.com</a>>:</div><br></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div>Hi! <div><br></div><div>I was wondering if anyone have experience with Path Integral Monte Carlo, Variational Monte Carlo or Diffusion Monte Carlo in CP2K? </div><div><br></div><div>From the PINT module it seems that the Gibbs ensemble Monte Carlo is supported, but more information can not be found. </div><div><br></div><div>Will be happy for all help I can get! </div><div><br></div><div>Best regards,</div><div>Jonas Båtnes</div><div><br></div></div></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div>
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