Abstract: Quantum Mechanical Simulations of Crystalline Helium Using High Performance Architectures

With the rapid growth of emerging high performance architectures comes the ability for the acceleration of computational science applications. In this work, we present our approach to accelerating a Quantum Monte Carlo method called Variational Path Integral. Using many microprocessors and graphics processing units, this VPI implementation simulates the interactions of helium atoms in a crystallized structure at near zero temperature. This work uses an improved master-worker approach to increase scalability from tens to thousands of cores on the Kraken supercomputer. A single node of the Keeneland GPU cluster delivers performance equivalent to ten nodes of Kraken. High performance computing enables us to simulate larger crystals and many more simulations than were previously possible.