Quantum-HPC hybrid computation of biomolecular excited-state energies
Kentaro Yamamoto, Riku Masui, Takahito Nakajima, Miwako Tsuji, Mitsuhisa Sato, Peter Schow, Lukas Heidemann, Matthew Burke, Philipp Seitz, Oliver J. Backhouse, Juan W. Pedersen, John Children, Craig Holliman, Nathan Lysne, Daichi Okuno, Seyon Sivarajah, David Muñoz Ramo, Alex Chernoguzov, Ross Duncan
Abstract
We develop a workflow within the ONIOM framework and demonstrate it on the hybrid computing system consisting of the supercomputer Fugaku and the Quantinuum Reimei trapped-ion quantum computer. This hybrid platform extends the layered approach for biomolecular chemical reactions to accurately treat the active site, such as a protein, and the large and often weakly correlated molecular environment. Our result marks a significant milestone in enabling scalable and accurate simulation of complex biomolecular reactions