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Ultrafast dynamics with the exact factorization

Author

Listed:
  • Federica Agostini

    (Université Paris-Saclay, CNRS)

  • E. K. U. Gross

    (The Hebrew University of Jerusalem)

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

Suggested Citation

  • Federica Agostini & E. K. U. Gross, 2021. "Ultrafast dynamics with the exact factorization," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(9), pages 1-14, September.
    • Handle: RePEc:spr:eurphb:v:94:y:2021:i:9:d:10.1140_epjb_s10051-021-00171-2
    DOI: 10.1140/epjb/s10051-021-00171-2
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