<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; 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"><div>Am 05.05.2025 um 11:03 schrieb jona...@hotmail.com <jonas.baa@hotmail.com>:</div><br class="Apple-interchange-newline"><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 class="webkit-block-placeholder"></div>
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