Nonadiabatic Molecular Dynamics in Momentum Space Beyond Harmonic Approximation: Hot Electron Relaxation in Photoexcited Black Phosphorus

We simulated hot-electron relaxation in black phosphorus using the nonadiabatic molecular dynamics (NA-MD) approach with a non-Condon effect in momentum space beyond the harmonic approximation. By comparing simulations at the Γ point in a large supercell with those using a few