QMC = Chem

QMC=Chem is a quantum Monte Carlo package for electronic structure calculations of molecular systems.

Anthony Scemama (CNRS) 
As part of TREX: Abdallah Ammar (CNRS), Evgeny Posenitskiy (CNRS), Vijay Gopal Chilkuri (CNRS)

Overview

QMC=Chem is a quantum Monte Carlo package for electronic structure calculations of molecular systems. Its specificity is the ability to handle very large multi-determinant expansions, close to full configuration interaction, at the variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels. The code is available under the GNU GPLv3 license and has been used with up to 70 000 of CPU cores.

Audience

Theoretical chemistry community

  • Written with the IRPF90 Fortran code generator
  • Parallelism with ZeroMQ
  • Ready for cloud environments

 

Current Stage and Future Steps

We are now developing and implementing a new algorithm for the optimization of large expansion wave functions under the presence of a correlation factor. We are preparing the next version of the code where we will integrate the use of the QMCkl library for the hot spots, and the TREXIO library for reading the wave function parameters.