We bring together a team with proven expertise in GPGPU-based electronic structure and molecular mechanics, conventional high performance computing, and protein design to:
- pursue and implement multi-level parallel algorithms for next-generation flagship computing resources including GPGPU-based hardware accelerators,
- integrate these algorithms into a powerful and extensible library for the detailed atomistic simulation of large-scale chemical phenomena, and
- deploy the resulting simulation toolset to design photocatalysts for renewable energy production.
