Open AccessExcited State Dynamics with Quantum Trajectories
Author(s) -
Basile F. E. Curchod,
Ursula Röthlisberger,
Ivano Tavernelli
Publication year - 2012
Publication title -
chimia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/chimia.2012.174
Subject(s) - excited state , time dependent density functional theory , quantum , quantum dynamics , dynamics (music) , simple (philosophy) , physics , quantum mechanics , statistical physics , quantum state , philosophy , epistemology , acoustics
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.