Marco Bernardi - Frontiers of electron-phonon calculations: Strong coupling, nonequilibrium dynamics and data-driven methods

Abstract Combining density functional theory with many-body techniques is enabling rapid advances in first-principles calculations of nonequilibrium dynamics in materials. In this talk, I will present new quantitative methods to model coupled electrons and phonons, focusing on the challenging regime where interactions are strong and correlation effects are dominant. We will discuss three exciting frontiers for these studies: 1) transport in quantum materials with strong electron-phonon (e-ph) coupling and electron correlations; 2) ultrafast electron and lattice dynamics, including quantitative predictions of time-domain spectroscopies and extensions to excitons and magnons; 3) leveraging data-driven methods to compress the electronic interactions and dynamics and significantly speed-up their computation. The talk will conclude with a discussion of PERTURBO, an open-source code developed in my group which provides quantitative tools to study electron interactions and dynamics from first principles in both conventional and quantum materials.