Electron-Phonon Interactions in Correlated Materials from Dynamical Mean-Field Theory

ORAL  · Invited

Abstract

First-principles calculations of electron-phonon coupling and phonon-mediated transport effects have become a centerpiece of modern computational materials physics, with many successful demonstrations of electrical transport predictions in conventional materials systems. In strongly correlated electron materials, however, electron-electron interactions can lead to a dramatic enhancement or suppression of electron-phonon coupling, altering critical properties including electrical conductivity and superconducting critical temperature. Dynamical mean-field theory can describe electron correlation effects in materials where DFT and perturbative approaches fail, but so far, has not been used in a systematic way to predict electron-phonon coupling. In this talk, I will outline multiple DFT+DMFT approaches to account for the effect of correlations on first-principles electron-phonon matrix elements, including by frozen phonon and linear response methods, and provide several demonstrations of these methods for material calculations.

Presenters

  • Jennifer Coulter

    • Flatiron Institute, Center for Computational Quantum Physics
    • Simons Foundation (Flatiron Institute)

Authors

  • Jennifer Coulter

    • Flatiron Institute, Center for Computational Quantum Physics
    • Simons Foundation (Flatiron Institute)
  • David Abramovitch

    • Caltech
  • Sophie Beck

    • TU Wien
  • Olivier P Parcollet

    • Simons Foundation (Flatiron Institute)
  • Andrew J Millis

    • Columbia University
    • Flatiron Institute, Columbia University