Excited State Dynamics with Quantum Trajectories
Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) 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.
Keywords: Born-Oppenheimer approximation ; Linear-response time-dependent density functional theory Nonadiabatic dynamics ; Quantum trajectories ; Density-Functional Theory ; Electronic-Transitions ; Molecular-Dynamics
Record created on 2012-05-07, modified on 2016-08-09