Towards high fidelity materials property prediction from multiscale modelling and simulation

The current approach to materials discovery and design remains dominated by experimental testing, frequently based on little more than trial and error. With the advent of ever more powerful computers, rapid, reliable and reproducible computer simulations are beginning to represent a feasible alternative. As high performance computing reaches the exascale, exploiting the resources efficiently presents interesting challenges and opportunities. Multiscale modelling and simulation of materials is an extremely promising candidate for exploiting these resources based on the assumption of a separation of scales in the architectures of nanomaterials. We present examples of hierarchical and concurrent multiscale approaches which benefit from the weak scaling of monolithic applications, thereby efficiently exploiting large scale computational resources. We discuss several multiscale techniques, incorporating the electronic to the continuum scale, which can be applied to the efficient design of a range of nanocomposites. We then discuss our work on the development of a software toolkit designed to provide verification, validation and uncertainty quantification to support actionable prediction from such calculations.