Chemistry Beyond Exact Solutions on a Quantum-centric Supercomputer

We present quantum computations of chemistry that go beyond problem sizes amenable to current state-of-the-art exact diagonalization methods. Our results are obtained in a quantum-centric supercomputing architecture, using classical resources to assist an IBM Heron quantum processor. We simulate the N₂ triple bond breaking in a correlation-consistent basis set (cc-pVDZ), using 52 qubits and 5168 (1756 2-qubit) quantum gates, and the active-space electronic structure of [2Fe–2S] and [4Fe–4S] clusters, using 40 and 72 qubits respectively, with 3140 (1070) and 10540 (3560) quantum gates. We will also discuss the application of this family of methods to the description of hydrophilic and hydrophobic supramolecular interactions. The experiments performed establish an unconditional quality metric for quantum advantage, certifiable by classical computers at polynomial cost.