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Task Area I: Multi-Level Parallel Algorithms:

This task is devoted to the identification of the key primitives of atomistic simulations, the pursuit of new mathematical algorithms with unique data compression/locality advantages, and the deployment of new and existing algorithms to multi-level massively parallel architectures including GPGPU hardware accelerators.

The objective includes the pursuit of emerging quantum chemistry algorithms leveraging spatial and rank sparsities, e.g., tensor hypercontraction (THC – Martínez, Hohenstein, Ying), as well as exploitation of these algorithms on leadership computing resources driven by GPGPUs, e.g., through the Delite domain-specific language compiler (Olukotun) and the Legion parallel programming system (Aiken).