Towards high-fidelity materials property prediction from multiscale modeling and simulation
Résumé
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 modeling 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. I will present examples of concurrent multiscaling based on the heterogeneous multiscale method which benefits from the weak scaling of monolithic applications, thereby efficiently exploiting large-scale computational resources. I will also discuss our recent work on uncertainty quantification of molecular dynamics essential to design actionable multiscale simulations.