(a) Eigen energies and occupations of the states near the Fermi energy, extracted from the BO-MD simulation. (b) I: Charge density of the state at time t = 0 fs with eigen energy around −0.01 eV. Its initial occupation is 1.1. II: Charge density for the state with eigen-energy around −0.04 eV at t = 0 fs. Its initial occupation is around 1.45. (c) Eigen-energies and occupations of the states near the Fermi energy, extracted from rt-TDDFT simulation with the same initial structure and velocity to BO-MD. (d) Occupations of the adiabatic state (I and II) as a function of time for BO-MD and rt-TDDFT simulations.