Nonequilibrium photocarrier and phonon dynamics from first principles: a unified treatment of carrier-carrier, carrier-phonon, and phonon-phonon scattering (opens in new tab)

We develop a first-principles many-body framework to describe photocarrier and phonon dynamics in semiconductors after ultrafast excitation. The method includes explicit ab initio light-matter coupling, collision integrals for carrier-carrier, carrier-phonon, and phonon-phonon scattering, time-dependent quasiparticle and phonon-frequency renormalizations, and light-induced coherent atomic motion. The equations of motion are solved in a maximally localized Wannier basis, ensuring gauge-consist...