Ultrafast dynamics with the exact factorization

Federica Agostini*, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations


Abstract: The exact factorization of the time-dependent electron–nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this work, we summarize the major developments leading to the formulation of a trajectory-based approach, derived from the exact factorization equations, capable of dealing with nonadiabatic electronic processes, and including spin-orbit coupling and the non-perturbative effect of an external time-dependent field. This trajectory-based quantum-classical approach has been dubbed coupled-trajectory mixed quantum-classical (CT-MQC) algorithm, whose performance is tested here to study the photo-dissociation dynamics of IBr. Graphic abstract: [Figure not available: see fulltext.]

Original languageAmerican English
Article number179
JournalEuropean Physical Journal B
Issue number9
StatePublished - Sep 2021

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© 2021, The Author(s).


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