Path Integral Monte Carlo

[jona...@hotmail.com]

Hi! 

I'm wondering if Path Integral Monte Carlo (PIMC) can be done with QMCpack or if it is planed to implement that functionality anytime soon? I want to do a simulation to identify a bose-einstein condensate. I guess DMC and VMC in not enough to create a 2D velocity distribution plot to see when momentum equals zero?

If not, are there other packages to do PIMC?

Best regards,

Jonas Båtnes

[Paul R. C. Kent]

Good question. I asked around about this:

QMCPACK does not have PIMC implemented today. It could be done with a very thin new layer of new code since QMCPACK is extremely flexible about QMC methods, particle types, dimensionality (etc.). In general adding a new method on top of the existing machinery for handling electrons, atoms, different wavefunctions etc. is straightforward. But it does require time to learn the framework and to write and test new code. Using an existing package might better suit your timeline. In no particular order, packages that do PIMC include https://github.com/DelMaestroGroup/pimc , https://github.com/oameye/PIMC.jl/blob/main/examples/energy_2d_harmonically_trapped_bose_gas.jl  , and https://github.com/bkclark/pimcpp . There are likely others.

No one has told the main developers of plans to add PIMC, but we are always happy to see new proposed contributions.

Thanks to Jaron Krogel for searching for PIMC packages.

-- Paul Kent

[jona...@hotmail.com]

Thank you so much for a thorough response! 

It looks like the last github repository requires the same input format as QMCpack, so that seems to be perfect to use for output from CP2K. :) 

Again, thank you! 

Best regards,

Jonas