Chemistry beyond the scale of exact diagonalization on a quantum-centric supercomputer
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. Although current quantum processors have reached this size, deep circuits and a large number of measurements lead to prohibitive runtimes for quantum computers in isolation. Here, we demonstrate the use of classical distributed computing to offload all but an intrinsically quantum component of a workflow for electronic structure simulations. Using a Heron superconducting processor and the supercomputer Fugaku, we simulate the ground-state dissociation of N<sub>2</sub> and the ground state properties of [2Fe-2S] and [4Fe-4S] clusters, with circuits up to 77 qubits and 10,570 gates. The proposed algorithm processes quantum samples to produce upper bounds for the ground-state energy and sparse approximations to the ground-state wave functions. Our results suggest that, for current error rates, a quantum-centric supercomputing architecture can tackle challenging chemistry problems beyond sizes amenable to exact diagonalization.
Authors
- Mário Motta (ORCID: https://orcid.org/0000-0003-1647-9864)
- Sandeep Sharma (ORCID: https://orcid.org/0000-0001-5475-1297)
- Petar Jurcevic (ORCID: https://orcid.org/0000-0003-1234-6386)
- Maika Takita (ORCID: https://orcid.org/0000-0001-8871-4638)
- Ali Javadi-Abhari (ORCID: https://orcid.org/0000-0002-8022-2695)
- Seiji Yunoki (ORCID: https://orcid.org/0000-0002-8167-452X)
- Minh C. Tran (ORCID: https://orcid.org/0000-0001-7599-9160)
- Rong-Yang Sun (ORCID: https://orcid.org/0000-0002-0514-6143)
- Antonio Mezzacapo (ORCID: https://orcid.org/0009-0007-8224-4517)
- Iskandar Sitdikov (ORCID: https://orcid.org/0000-0002-6809-8943)
- William Kirby (ORCID: https://orcid.org/0000-0002-2778-1703)
- Javier Robledo Moreno (ORCID: https://orcid.org/0000-0001-6852-7296)
- Tomonori Shirakawa (ORCID: https://orcid.org/0000-0001-7923-216X)
- Kunal Sharma (ORCID: https://orcid.org/0000-0003-3132-1088)
- Simon Martiel (ORCID: https://orcid.org/0000-0001-5624-2955)
- Kevin J. Sung (ORCID: https://orcid.org/0000-0001-6459-6374)
- Holger Haas
Institutions
- IBM (United States) (US)
- University of Colorado Boulder (US)
- Cambridge Scientific (United States) (US)
- RIKEN (JP)
- IBM (France) (FR)
- RIKEN Center for Computational Science (JP)
- RIKEN Center for Emergent Matter Science (JP)
- RIKEN Center for Quantum Computing
Publication Details
- Journal
- Science Advances
- Published
- 2025-06-18
- DOI
- https://doi.org/10.1126/sciadv.adu9991
- Citations
- 59
- Primary Topic
- Quantum Computing Algorithms and Architecture
- Type
- article
- Field-Weighted Citation Impact
- 146.38