Modern materials science requires (i) high-fidelity reactive and quantum dynamics, and non-adiabatic quantum dynamics simulations for far-from equilibrium processes. The MAGICS center provides open-source software for reactive and quantum dynamics simulations. Our simulation engines, RXMD and NAQMD, run on a variety of computers ranging from Desktops to DOE supercomputers including 786,432 processors, IBM BG/Q.
