Excited State Dynamics with Quantum Trajectories | Zendy

Basile F. E. Curchod | Zendy; Ursula Röthlisberger | Zendy; Ivano Tavernelli | Zendy

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Excited State Dynamics with Quantum Trajectories

Author(s) -

Basile F. E. Curchod,

Ursula Röthlisberger,

Ivano Tavernelli

Publication year - 2012

Publication title -

chimia international journal for chemistry

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.

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