Several nuclear configurations are then generated with the following procedure. First, the system is equilibrated in an NVT ensemble for 50 ps with a 1 fs nuclear time step using the Nosé-Hoover chain thermostat as implemented in the DFTB+ package. From this NVT trajectory, 30 different nuclear conditions (coordinates and velocities at every 1 ps interval) are collected for the subsequent 4 ps-long quantum dynamics propagation. For each of these 30 nuclear trajectories, 10 4 FSSH trajectories should be carried out to achieve convergence. To compute the charge transfer population, an ensemble average over both the FSSH and nuclear trajectories is considered.