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Quantum Chemistry

Quantum-HPC hybrid computation of biomolecular excited-state energies

arXiv
Authors: 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

Year

2026

Paper ID

3490

Status

Preprint

Abstract Read

~2 min

Abstract Words

74

Citations

N/A

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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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
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  • 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...

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References & Citation Signals

[1] DOI https://doi.org/arXiv:2601.15677 [2] arXiv https://arxiv.org/abs/2601.15677 [3] Publisher https://arxiv.org/abs/2601.15677

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