Closed-loop calculations of electronic structure on a quantum processor and a classical supercomputer at full scale

• URL: http://arxiv.org/abs/2511.00224v1
• Date: Fri, 31 Oct 2025 19:42:07 GMT
• Title: Closed-loop calculations of electronic structure on a quantum processor and a classical supercomputer at full scale
• Authors: Tomonori Shirakawa, Javier Robledo-Moreno, Toshinari Itoko, Vinay Tripathi, Kento Ueda, Yukio Kawashima, Lukas Broers, William Kirby, Himadri Pathak, Hanhee Paik, Miwako Tsuji, Yuetsu Kodama, Mitsuhisa Sato, Constantinos Evangelinos, Seetharami Seelam, Robert Walkup, Seiji Yunoki, Mario Motta, Petar Jurcevic, Hiroshi Horii, Antonio Mezzacapo,
• Abstract summary: Quantum computers must operate in concert with classical computers to deliver on the promise of quantum advantage for practical problems.<n>Here, we use a quantum processor deployed on premises with the entire supercomputer Fugaku to perform the largest of electronic structure involving quantum and classical high-performance computing.<n>We design a closed-loop workflow between the quantum processors and 152,064 classical nodes of Fugaku, to approximate the electronic structure of chemistry models beyond the reach of exact diagonalization.
• Score: 0.2679168206984062
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Quantum computers must operate in concert with classical computers to deliver on the promise of quantum advantage for practical problems. To achieve that, it is important to understand how quantum and classical computing can interact together, and how one can characterize the scalability and efficiency of hybrid quantum-classical workflows. So far, early experiments with quantum-centric supercomputing workflows have been limited in scale and complexity. Here, we use a Heron quantum processor deployed on premises with the entire supercomputer Fugaku to perform the largest computation of electronic structure involving quantum and classical high-performance computing. We design a closed-loop workflow between the quantum processors and 152,064 classical nodes of Fugaku, to approximate the electronic structure of chemistry models beyond the reach of exact diagonalization, with accuracy comparable to some all-classical approximation methods. Our work pushes the limits of the integration of quantum and classical high-performance computing, showcasing computational resource orchestration at the largest scale possible for current classical supercomputers.

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