Ultrafast dynamics with the exact factorization

Federica Agostini () and E. K. U. Gross
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Federica Agostini: Université Paris-Saclay, CNRS
E. K. U. Gross: The Hebrew University of Jerusalem

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 9, 1-14

Abstract: 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

Date: 2021
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DOI: 10.1140/epjb/s10051-021-00171-2

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