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arXiv · 2505.08291

Multireference error mitigation for quantum computation of chemistry

Hang Zou·Erika Magnusson·Hampus Brunander·Werner Dobrautz·Martin Rahm
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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.

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Hang Zou, Erika Magnusson, Hampus Brunander, Werner Dobrautz, Martin Rahm. 2025-05-13. Multireference error mitigation for quantum computation of chemistry. https://doi.org/10.1039/d5dd00202h

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