Chemistry beyond the scale of exact diagonalization on a quantum-centric supercomputer.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 40532014.
- Also identified by DOI 10.1126/sciadv.adu9991 and PMC identifier 13109957.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
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.