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.


Published in:
Chimia, 66, 4, 174-177
Year:
2012
Publisher:
Schweizerische Chemische Gesellschaft
Keywords:
Laboratories:




 Record created 2012-05-07, last modified 2018-01-28


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