Excited State Dynamics with Quantum Trajectories
Keywords:Born-oppenheimer approximation, Linear-response time-dependent density functional theory, Nonadiabatic dynamics, Quantum trajectories
AbstractNuclear 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.
How to Cite
B. F. E. Curchod, U. Rothlisberger, I. Tavernelli, Chimia 2012, 66, 174, DOI: 10.2533/chimia.2012.174.
Copyright (c) 2012 Swiss Chemical Society
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