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 Mu\~noz Ramo
TL;DR
This paper presents a hybrid quantum-classical workflow for simulating biomolecular excited states, combining supercomputing and quantum computing to improve accuracy and scalability in modeling complex reactions.
Contribution
It introduces a novel ONIOM-based hybrid computation method integrating Fugaku and Quantinuum Reimei for biomolecular excited-state energies.
Findings
Successful demonstration on a hybrid platform
Enhanced accuracy in biomolecular excited-state calculations
Scalable approach for complex biomolecular reactions
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
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Taxonomy
TopicsSpectroscopy and Quantum Chemical Studies · Protein Structure and Dynamics · Photosynthetic Processes and Mechanisms