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    Correcting delocalization error in materials with localized orbitals and linear-response screening

    Jacob Z. Williams*

    Weitao Yang†

    • Department of Chemistry, Duke University, Durham, North Carolina 27708, USA

    • Department of Chemistry, Duke University, Durham, North Carolina 27708, USA and Department of Physics, Duke University, Durham, North Carolina 27708, USA

    • *Present address: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
    • †Contact author: weitao.yang@duke.edu

    Phys. Rev. B 113, 165147 – Published 27 April, 2026

    DOI: https://doi.org/10.1103/zwtk-fx36

    Abstract

    Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy levels at interfaces. We introduce lrLOSC to correct delocalization error in materials over a wide range of band gaps. We predict 11 materials' fundamental gaps to within 0.22eV while offering a nonzero total energy correction; molecular properties are improved with a parallel implementation of the same theory [J. Yu et al., J. Phys. Chem. Lett. 16, 2492 (2025)]. lrLOSC is an essential step toward modeling molecules, materials, and their interfaces within the same DFT framework.

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