Real-Time, Time-Dependent Density Functional Theory Study on Photoinduced Isomerizations of Azobenzene Under a Light Field.

The trans to cis photoisomerization of azobenzene and its reverse (i.e., the cis to trans ) processes are studied using real-time propagation time-dependent density functional theory combined with molecular dynamics for ions. We show that the wavelength of the applied laser may significantly affect the transition process. The simulations also show that the photon-excited electrons play essential roles in the isomerization processes, in which the hot electrons couple to phonon modes that drive the transitions.