Time-Dependent Nonadiabatic Molecular Dynamics

The time-dependent nonadiabatic molecular dynamics starts from the wave-packet Schrödinger equation which includes contribution from non-zero nuclear kinetic energy. However, a mixed quantum classical nonadiabatic molecular dynamics treats total nuclear kinetic energy as zero under Born-Oppenheimer approximation. A new theory within the mixed quantum classical method can build up non-zero nuclear kinetic energy back to nonadiabatic molecular dynamics.