Multireference error mitigation for quantum computation of chemistry

TL;DR

This paper introduces multireference-state error mitigation (MREM), an advanced quantum error mitigation technique that improves the accuracy of quantum chemistry calculations on noisy devices, especially for strongly correlated molecular systems.

Contribution

MREM extends reference-state error mitigation by incorporating multireference states using Givens rotations, enabling better error correction for strongly correlated quantum chemistry problems.

Findings

MREM significantly improves accuracy in quantum simulations of molecules like H2O, N2, and F2.

MREM effectively captures strong electron correlation effects.

Simulation results show MREM outperforms traditional REM in noisy quantum environments.

Abstract

Quantum error mitigation (QEM) strategies are essential for improving the precision and reliability of quantum chemistry algorithms on noisy intermediate-scale quantum devices. Reference-state error mitigation (REM) is a cost-effective chemistry-inspired QEM method that performs exceptionally well for weakly correlated problems. However, the effectiveness of REM is often limited when applied to strongly correlated systems. Here, we introduce multireference-state error mitigation (MREM), an extension of REM that systematically captures quantum hardware noise in strongly correlated ground states by utilizing multireference states. A pivotal aspect of MREM is using Givens rotations to efficiently construct quantum circuits to generate multireference states. To strike a balance between circuit expressivity and noise sensitivity, we employ compact wavefunctions composed a few dominant Slater determinants. These truncated multireference states, engineered to exhibit substantial overlap with the target ground state, can effectively enhance error mitigation in variational quantum eigensolver experiments. We demonstrate the effectiveness of MREM through comprehensive simulations of molecular systems $\mathrm{H_2O, ~N_2, ~and ~F_2}$, underscoring its ability to realize significant improvements in computational accuracy compared to the original REM method. MREM broadens the scope of error mitigation to encompass a wider variety of molecular systems, including those exhibiting pronounced electron correlation.