Post-processing noisy quantum computations utilizing N-representability constraints

Abstract: We propose and analyze a method for improving quantum chemical energy calculations on a quantum computer impaired by decoherence and shot noise. The error mitigation approach relies on the fact that the one- and two-particle reduced density matrices (1- and 2-RDM) of a chemical system need to obey so-called N-representability constraints. We post-process the result of an RDM measurement by projecting it into the subspace where certain N-representability conditions are fulfilled. Furthermore, we utilize that such constraints also hold in the hole and particle-hole sector and perform projections in these sectors as well. We expand earlier work by conducting a careful analysis of the method's performance in the context of quantum computing. Specifically, we consider typical decoherence channels (dephasing, damping, and depolarizing noise) as well as shot noise due to a finite number of projective measurements. We provide analytical considerations and examine numerically three example systems, \ch{H2}, \ch{LiH}, and \ch{BeH2}. From these investigations, we derive our own practical yet effective method to best employ the various projection options. Our results show the approach to significantly lower energy errors and measurement variances of (simulated) quantum computations.