Correlated reference-assisted variational quantum eigensolver

TL;DR

This paper introduces a new active-space approximation for VQE that uses a correlated potential derived from OBMP2, significantly improving accuracy over traditional active-space VQE methods.

Contribution

The paper presents a novel active-space approximation for VQE utilizing a correlated potential from OBMP2, reducing quantum resource requirements and enhancing accuracy.

Findings

Outperforms uncorrelated active-space VQE in energy predictions

Accurately predicts density matrices and dipole moments

Effective for systems with singlet and doublet ground states

Abstract

We propose an active-space approximation to reduce the quantum resources required for variational quantum eigensolver (VQE). Starting from the double exponential unitary coupled-cluster ansatz and employing the downfolding technique, we arrive at an effective Hamiltonian for active space composed of the bare Hamiltonian and a correlated potential caused by the internal-external interaction. The correlated potential is obtained from the one-body second-order M{\o}ller-Plesset perturbation theory (OBMP2), which is derived using the canonical transformation and cumulant approximation. Considering different systems with singlet and doublet ground states, we examine the accuracy in predicting both energy and density matrix (by evaluating dipole moment). We show that our approach can dramatically outperform the active-space VQE with an uncorrelated Hartree-Fock reference.