Center for Exascale Simulation of Materials in Extreme Environments (CESMIX)

The Center for Exascale Simulation of Materials in Extreme Environments (CESMIX) seeks to advance the state-of-the-art in predictive simulation by connecting quantum and molecular simulations of materials with state-of-the-art programming languages, compiler technologies, and software performance engineering tools, underpinned by rigorous approaches to statistical inference and uncertainty quantification.

The motivating problem is to predict the degradation of complex (disordered and multi-component) materials under extreme loading, inaccessible to direct experimental observation. This application represents a technology domain of intense current interest, and exemplifies an important class of scientific problems — involving material interfaces in extreme environments.

Key research thrusts will include:
(*) Development of compiler technologies aimed at both portability and composable performance on heterogeneous architectures;
(*) High-level and new domain-specific languages;
(*) Differentiable programming with new and legacy software;
(*) Software tool chains that facilitate uncertainty quantification and inference across scales.

Taking advantage of these capabilities, we will develop:
(*) Ab initio computational methods for modeling disordered materials at high temperatures;
(*) Inference-based methods for coarse-graining quantum mechanical interaction potentials with quantified uncertainty;
(*) More accurate and efficient hypersonic flow computations.

Simulations will be supported by a unique in-house source of high-temperature validation data, and ultimately realized on exascale computational hardware.
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