A pathway to accurate potential energy curves on NISQ devices

TL;DR

This paper introduces a practical quantum workflow for accurately computing potential energy curves of molecules on NISQ devices, overcoming hardware noise limitations with extrapolation and simple mitigation techniques.

Contribution

It presents a novel extrapolation-based method to obtain near full configuration interaction results on NISQ devices using minimal qubits and simple variational ansatzes.

Findings

Achieved near basis-set limit energy calculations with few qubits.

Demonstrated effective noise mitigation in quantum energy estimations.

Compared results favorably with high-accuracy classical potential energy curves.

Abstract

We present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to deliver, with only few qubits, full configuration interaction results close to the basis-set limit. We show that despite the limitations imposed by the noisy nature of simulated quantum hardware, it is possible to recover realistic electronic correlation values, if we also estimate expectation values of the Hartree-Fock ground state energy. Using two models of noisy quantum experiments, we evaluate the performance of a scheme that requires at most a double-zeta basis set (3-21G, in this case) and compare with the most accurate Born-Oppenheimer potential energy curves available in the literature. Our flexible approach is implemented using simple variational ansatzes combined with straightforward mitigation techniques and thus we expect it to be also suitable for other energy estimation quantum schemes.