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Task Area II: Library Frameworks for Large-Scale Atomistic Simulations

This task is devoted to packaging the multi-level parallel algorithms of Task Area I into a simple, powerful, and extensible “Lightspeed” library API for the atomistic simulation of large-scale chemical phenomena. This objective includes a merger of the detailed algorithms/implementations of the computational primitives of Objective I with new and uniquely scalable approaches for adiabatic/non-adiabatic ab initio molecular dynamics, including new paradigms for QM/MM (Dror, Lane) and a new “Parallax” approach for QM-in-QM (Martínez).