Information

Official site

https://qmcpack.org

License

The original programs are distributed under UIUC/NCSA Open Source License.

Availability

 

Core Developers

Highly active current developers include:

  • Anouar Benali (ANL)
  • Mark Dewing (ANL)
  • Peter Doak (ORNL)
  • Paul Kent (ORNL): Director of CPSFM and Principal Investigator of Exascale Applications Development project.
  • Jaron Krogel (ORNL)
  • Graham Lopez (ORNL)
  • Ye Luo (ANL)
  • Miguel Morales (LLNL)
  • Eric Neuscamman (UC Berkeley)
  • Luke Shulenburger (SNL)
Methodology
  • Variational Monte Carlo (VMC)
  • Diffusion Monte Carlo (DMC)
  • Orbital space auxiliary field QMC (AFQMC)
  • All electron and non-local pseudopotential calculations
Parallelization
  • MPI parallelism
  • Fully threaded using OpenMP
  • GPU (CUDA) implementation (limited functionality)
Related App
Other
  • Interface and conversion utilities for plane-wave wavefunctions from Quantum Espresso (PWSCF)
  • Interface and conversion utilities for Gaussian-basis wavefunctions from GAMESS