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
@article{arxiv.2601.15677,
title = {Quantum-HPC hybrid computation of biomolecular excited-state energies},
author = {Kentaro Yamamoto and Riku Masui and Takahito Nakajima and Miwako Tsuji and Mitsuhisa Sato and Peter Schow and Lukas Heidemann and Matthew Burke and Philipp Seitz and Oliver J. Backhouse and Juan W. Pedersen and John Children and Craig Holliman and Nathan Lysne and Daichi Okuno and Seyon Sivarajah and David Muñoz Ramo and Alex Chernoguzov and Ross Duncan},
journal= {arXiv preprint arXiv:2601.15677},
year = {2026}
}