Quantum-classical hybrid algorithm using an error-mitigating $N$-representability condition to compute the Mott metal-insulator transition

Abstract

Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate errors required for their experimental realization. Here we propose a class of quantum-classical hybrid algorithms that compute the energy from a two-electron reduced density matrix (2-RDM). The 2-RDM is constrained by $N$-representability conditions, conditions for representing an $N$-electron wavefunction, that mitigates noise from the quantum circuit. We compute the strongly correlated dissociation of doublet H${}_3$ into three hydrogen atoms. The hybrid quantum-classical computer matches the energies from full configuration interaction to 0.1 kcal/mol, one-tenth of "chemical accuracy," even in the strongly correlated limit of dissociation. Furthermore, the spatial locality of the computed one-electron RDM reveals that the quantum computer accurately predicts the Mott metal-insulator transition.

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