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  1. Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons

    Publication
    The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have …

  2. Energy filtering-induced ultrahigh thermoelectric power factors in Ni\(_3\)Ge

    Publication
    Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Innovative pathways to optimize electronic transport are thus crucial …

  3. Spatiotemporal Order and Parametric Instabilities from First-Principles

    Publication
    Shaping crystal structure with light is an enduring goal of physics and materials engineering. Here we present calculations in candidate materials selected by symmetry that allow light-induced …

  4. Stabilization of Fermi Liquid Behavior by Interactions in Disordered Metals

    Publication
    We study the interplay of electron-electron and electron-disorder scattering in correlated Fermi liquids by the disordered Hubbard model using dynamical mean-field theory with an IPT …

  5. Mechanisms for the ultralow room-temperature resistivity of SrMoO\(_3\)

    Publication
    Materials with exceptionally low resistivities at room temperature are currently heavily sought after for next-generation interconnects. SrMoO3 has one of the lowest experimentally-reported room-temperature resistivities …

  6. Topological Flat-Band-Driven Metallic Thermoelectricity

    Publication
    Materials where flattened electronic dispersions arise from destructive phase interference, rather than localized orbitals, have emerged as promising platforms for studying emergent quantum phenomena. Crucial next steps involve …

  7. Electron-phonon coupling in correlated materials: insights from the Hubbard-Holstein model

    Publication
    Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to …

  8. Electron-phonon coupling in correlated metals: A dynamical mean-field theory study

    Publication
    Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate …

  9. Coupled electron-phonon hydrodynamics and viscous thermoelectric equations

    Publication
    Non-diffusive, hydrodynamic-like transport of charge or heat has been observed in several materials, and recent, pioneering experiments have suggested the possible emergence of electron-phonon bifluids …