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    Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

    Shuoxue Li*, Chenghan Li, Huanchen Zhai†, and Garnet Kin-Lic Chan‡

    • *Contact author: sli7@caltech.edu
    • †Present address: Initiative for Computational Catalysis, Flatiron Institute, 160 5th Avenue, New York, NY 10010, USA.
    • ‡Contact author: gkc1000@gmail.com

    Phys. Rev. B 112, 125154 – Published 24 September, 2025

    DOI: https://doi.org/10.1103/vyvq-chlt

    Abstract

    Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

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