Workshop II: Scale-Bridging Materials Modeling at Extreme Computational Scales

Quantitatively predicting the properties of “real” structural materials is an extremely challenging endeavor, as macroscale properties depend on characteristics of the material at every scale, from nanometers (short range order, point defects, etc.), to micrometers (grain size, extended defects, etc.), to centimeters (texture, etc.). Similarly, relevant timescales range from atomic vibrations (picoseconds) to microstructural evolution times (hours to years). This extreme breadth of size and time scales makes the accurate simulations with fully-resolved atomic-scale tools (e.g., molecular dynamics) hopeless. Practical solutions must therefore rely on scale-bridging approaches that systematically upscale the lower scale physics into computationally tractable higher-scale constructs. The premise of this workshop is that extreme-scale computing can breathe new life into the field of multiscale modeling by addressing the problems identified above with brute force computing. This workshop will focus on new mathematical approaches to multiscale/multiphysics modeling, with a particular emphasis on the many theoretical and numerical challenges faced at the exascale. The goal is to bring together specialists in a range of massively parallel algorithms and researchers interested in improving the scalability of current techniques.

Topics: Part of the Long Program New Mathematics for the Exascale: Applications to Materials Science, Integration of direct simulations, online data analysis, and experimental data. Mathematical methods for data assimilation. Large-scale inverse problems. Computation-aided online experimental design at massive scales. Active exploration of chemical space using massive quantum calculations. Workflow infrastructure. Integration of numerically-intensive calculations with ML/data-science at scale.