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| Main Authors: | , , , , , , , , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2601.15677 |
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| _version_ | 1866911391826313216 |
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| author | Yamamoto, Kentaro Masui, Riku Nakajima, Takahito Tsuji, Miwako Sato, Mitsuhisa Schow, Peter Heidemann, Lukas Burke, Matthew Seitz, Philipp Backhouse, Oliver J. Pedersen, Juan W. Children, John Holliman, Craig Lysne, Nathan Okuno, Daichi Sivarajah, Seyon Ramo, David Muñoz Chernoguzov, Alex Duncan, Ross |
| author_facet | Yamamoto, Kentaro Masui, Riku Nakajima, Takahito Tsuji, Miwako Sato, Mitsuhisa Schow, Peter Heidemann, Lukas Burke, Matthew Seitz, Philipp Backhouse, Oliver J. Pedersen, Juan W. Children, John Holliman, Craig Lysne, Nathan Okuno, Daichi Sivarajah, Seyon Ramo, David Muñoz Chernoguzov, Alex Duncan, Ross |
| contents | 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 |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_15677 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Quantum-HPC hybrid computation of biomolecular excited-state energies Yamamoto, Kentaro Masui, Riku Nakajima, Takahito Tsuji, Miwako Sato, Mitsuhisa Schow, Peter Heidemann, Lukas Burke, Matthew Seitz, Philipp Backhouse, Oliver J. Pedersen, Juan W. Children, John Holliman, Craig Lysne, Nathan Okuno, Daichi Sivarajah, Seyon Ramo, David Muñoz Chernoguzov, Alex Duncan, Ross Quantum Physics 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 |
| title | Quantum-HPC hybrid computation of biomolecular excited-state energies |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2601.15677 |