Excited State Dynamics with Quantum Trajectories
Basile F. E. Curchod, Ursula Röthlisberger, Ivano Tavernelli
Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Withintheadiabaticrepresentationoftheelectronicstates, NABDY(NonAdiabaticBohmianDYnamics) is used in combination with DFT and LR-TDDFT to perform on-the-fly nonadiabatic quantum dynamics. Simple numerical test systems and current limitations of the method are discussed.
CHIMIA International Journal for Chemistry•Apr 25, 2012•8 citations