A Novel High-Performance Framework for Concurrent Continuum-Atomistic Simulations

The unification of macroscopic and microscopic domains, rooted in statistical mechanics, stands as an enduring and compelling challenge. With the recent advent of exascale computing, new methods are leading to unprecedented synergies. We contribute the integration of molecular dynamics simulations and Lagrangian hydrodynamics in a concurrent continuum-atomistic framework. Our approach strategically leverages state-of-the-art architectures and explores applications within the interface of nonequilibrium effects and fluid motion, demonstrating both computational and physical advantages. Through the use of open-source codes, our findings enable the development of novel high-fidelity simulations.

This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.