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MO: Fachverband Molekülphysik
MO 13: Ultrafast Dynamics II
MO 13.3: Vortrag
Mittwoch, 12. März 2025, 11:30–11:45, HS XVI
Semiclassical simulations of laser-induced electron diffraction — •Álvaro Fernández1,2, Andrey Yachmenev1,3, and Jochen Küpper1,2,3 — 1Deutsches Elektronen-Synchrotron, DESY, Hamburg — 2Department of Physics, Universität Hamburg — 3Center for Ultrafast Imaging, Universität Hamburg
Laser-induced electron diffraction (LIED) [1] is a tabletop imaging technique capable of measuring photoelectron probability densities, which allow for determining nuclear positions with sub-bondlength and femtosecond precision. In LIED, electrons have much lower energies than those of standard electron diffraction and are significantly perturbed by interactions with the parent ion during rescattering. Consequently, retrieving molecular structures from LIED requires accurate theoretical simulations of the complex photoelectron dynamics.
We present the implementation and results of semiclassical simulations of LIED [2]. In our model, the ionisation step is computed quantum-mechanically using the MO-ADK or Dyson formalisms. Subsequent photoelectron propagation and rescattering are treated classically, modelling the electrostatic potential of the parent ion using chosen quantum-chemical method. To obtain accurate results, billions of different electron trajectories are simulated. The approach is implemented as a Python package, and its computational performance and accuracy are validated in simulations of OCS and indole-water molecules.
[1] Karamatskos, E. T, et al., J. Chem. Phys., 150, 24 (2019)
[2] Wiese, J., et al., Phys. Rev. Research, 3, 013089, (2021)
Keywords: Strong-field; Electron Dynamics; Molecular imaging; Numerical simulations