Materials and Molecular Modeling at the Exascale

The transition to exascale computing will make possible simulations of unprecedented accuracy and complexity. We focus on materials molecular modeling (MMM) aspiring high fidelity, in silico experiments complex systems technological interest. This progress present challenges the software used, especially how exploit huge degree parallelism associated problems creating effective workflows data management such platforms. Within U.K.’s ExCALIBUR initiative, our U.K.-led MMM Design Development Working Group has worked with broad community identify high-priority applications that drive future developments. an overview selected case studies pose new methodological platforms discuss requirements, challenges, impact each application area.