Excitons, bound electron-hole pairs in semiconductors, can form collective states with striking nonlinear properties, paving the way for future optoelectronic technologies. In this talk, we explore a theoretical framework that bridges the gap between theory and experiment, providing insights that can be directly tested in the lab. While experiments inevitably introduce additional complexities not strictly required in simulations, we address these challenges by incorporating features beyond those captured by the Bethe-Salpeter equations alone. To establish a meaningful connection with real-world observations, we analyze angle-resolved photoemission spectroscopy (ARPES) data—not only through excitonic binding energies and wave functions but also by accounting for photoemission matrix elements and scattering mechanisms, such as non-equilibrium electron-phonon interactions. Our findings aim to give a perspective on the nature of two-particle bound states in 3D materials, where ultrafast excitation lifetimes make them particularly elusive.
Laboratory for Materials Simulations (LMS)