Coupling between phonons (waves of atomic vibrational energy) and correlated electrons drives a spectrum of important phenomena in quantum materials. These include superconductivity and charge-density waves. Their understanding, however, remains elusive due to the lack of methodology behind electron-electron and electron-phonon interactions. 

This project is applying the GW perturbation theory and GW-Bethe-Salpeter-equation, general quantum theoretical tools, to the study of electron-phonon coupling to capture how this correlation effects quantum materials. This will optimize the performance of GW calculations to advance computational quantum materials research. 

The team’s work aims to advance the fundamental understanding of electron-phonon coupling in correlated materials using the computational approach of exascale-class systems, including Frontier and Aurora. The expected achievements will redefine current boundaries of electron-phonon coupling research and the materials science computation at scale. The project enables the largest-scale materials science computation, potentially leading to discoveries of new materials and designs of next-generation electronics.