Chemistry Beyond the Reach of Exact Solutions of the Schrodinger Equation on a Quantum-centric Supercomputer

We present quantum computations of electronic structure that go beyond problem sizes amenable to current state-of-the-art exact diagonalization. Our results are obtained in a quantum-centric supercomputing architecture, using 6400 nodes of the Fugaku supercomputer to assist an IBM Heron quantum processor. We simulate the N2 triple bond breaking in a correlation-consistent cc-pVDZ basis set, and the active-space electronic structure of methyl-capped [2Fe–2S] and [4Fe–4S] clusters, using 58, 45 and 77 qubits respectively, with quantum circuits of up to 10570 (of which 3590 are 2-qubit gates) quantum gates.

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