AbstractWe present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active-space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification as error mitigation. We demonstrate this benchmark using 4 of the available qubits on the 20-qubit IBM Tokyo and 16-qubit Rigetti Aspen processors via the simulation of alkali metal hydrides (NaH, KH, RbH), with accuracy of the computed ground state energy serving as the primary benchmark metric. We further parameterize this benchmark suite on the trial circuit type, the level of symmetry reduction, and error mitigation strategies. Our results demonstrate the characteristically high noise level present in near-term superconducting hardware, but provide a relevant baseline for future improvement of the underlying hardware, and a means for comparison across near-term hardware types. We also demonstrate how to reduce the noise in post processing with specific error mitigation techniques. Particularly, the adaptation of McWeeny purification of noisy density matrices dramatically improves accuracy of quantum computations, which, along with adjustable active space, significantly extends the range of accessible molecular systems. We demonstrate that for specific benchmark settings and a selected range of problems, the accuracy metric can reach chemical accuracy when computing over the cloud on certain quantum computers.
Simulating quantum chemistry in the seniority-zero space on qubit-based quantum computers