Excited State Dynamics with Quantum Trajectories
DOI:
https://doi.org/10.2533/chimia.2012.174Keywords:
Born-oppenheimer approximation, Linear-response time-dependent density functional theory, Nonadiabatic dynamics, Quantum trajectoriesAbstract
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.Downloads
Published
2012-04-25
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Scientific Articles
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Copyright (c) 2012 Swiss Chemical Society
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
How to Cite
[1]
Chimia 2012, 66, 174, DOI: 10.2533/chimia.2012.174.