miniQMC

MiniQMC is a quantum Monte Carlo code that comprises the important computational kernels of its parent, QMCPACK. Quantum Monte Carlo methods are often applied in material science to understand the electronic structure of molecular and solid state systems. The computational motifs of miniQMC and QMCPACK are particle methods, dense and sparse linear algebra, and Monte Carlo. MiniQMC and QMCPACK are being developed in the ECP Application Development project QMCPACK: Predictive and Improvable Quantum-mechanics Based Simulations. The major goal of this project is to re-factor the current petascale version of QMCPACK for performance portability and better exploitation of concurrency that will be required for exascale architectures.