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    Correlated purification for restoring N-representability in quantum simulation

    Yuchen Wang1, Irma Avdic1,*, Michael Rose1,*, Lillian I. Payne Torres1, Anna O. Schouten1, Kevin J. Sung2,†, and David A. Mazziotti1,‡

    • *These authors contributed equally to this work.
    • †Contact author: kevinsung@ibm.com
    • ‡Contact author: damazz@uchicago.edu

    Phys. Rev. A 113, 032424 – Published 13 March, 2026

    DOI: https://doi.org/10.1103/hwhj-b9cq

    Abstract

    Experimentally measured reduced density matrices (RDMs) often violate constraints that ensure they represent N-electron states—known as N-representability conditions—because of statistical and hardware noise. We present a correlated purification framework based on semidefinite programming to restore the accuracy of a noisy, unphysical two-electron RDM (2-RDM). The method performs a bi-objective optimization that minimizes both the many-electron energy and the nuclear norm of the correction to the measured 2-RDM. The nuclear norm, often employed in matrix completion, promotes low-rank corrections, while the energy term acts as a regularization term that can improve the purity of the ground state. While the method is particularly effective for ground states, it can also be applied to excited and nonstationary states by decreasing the weight of the energy relative to the error norm. In an application to fermionic shadow tomography of large hydrogen chains, correlated purification yields substantial reductions in both energy and 2-RDM error, achieving chemical accuracy across dissociation curves. This framework provides a robust strategy for tomography in many-body quantum simulations.

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