Material-Design Tools Taking On Quantum Monte Carlo Methods, Approximation of the Schrodinger Equation
A multi-institutional effort that includes researchers from Argonne, Lawrence Berkeley, and Oak Ridge National Laboratories is now underway to prepare QMCPACK for deployment on forthcoming, GPU-powered exascale machines, including the ALCF’s Aurora supercomputer. The greatly expanded computational power and parallelism of exascale will enable predictive capabilities far beyond the capacity of QMCPACK’s current implementation.