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    Prediction of the Hubbard U parameter from scanning tunneling microscopy images of moiré systems using image recognition

    Nachiket Tanksale1 and Tobias Stauber2,3

    Phys. Rev. B 114, 055107 – Published 7 July, 2026

    DOI: https://doi.org/10.1103/bfbh-2xv6

    Abstract

    The atomistic Hubbard interaction U, representing the on-site Coulomb repulsion, serves as a pivotal parameter in theoretical models describing correlated systems, yet its precise experimental determination, especially in moiré systems, remains challenging. Scanning tunneling microscopy (STM) provides real-space images of the local density of states (LDOS), offering rich datasets that reflect the unique electronic structure of the material. Here, we introduce a systematic methodology for extracting the Hubbard U parameter directly from these LDOS images through the application of machine learning in the case of twisted bilayer graphene in the flat-band regime. Accurate regression of U is achieved despite the extremely high visual similarity between Fourier transform-LDOS (FT-LDOS) images corresponding to different interaction strengths. Subsequent data analysis further suggests a gradual interaction-dependent redistribution of spectral weight, with a possible crossover scale of order U/t∼1. To assess robustness beyond idealized simulations, we introduce physically motivated perturbations that emulate experimental STM imperfections and demonstrate that augmentation-based training substantially improves generalization to noisy and symmetry-broken FT-LDOS images.

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