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Real-time dynamics of Auger wave packets and decays in ultrafast charge migration processes

F. Covito, E. Perfetto, A. Rubio, and G. Stefanucci
Phys. Rev. A 97, 061401(R) – Published 6 June 2018
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Abstract

The Auger decay is a relevant recombination channel during the first few femtoseconds of molecular targets impinged by attosecond XUV or soft x-ray pulses. Including this mechanism in time-dependent simulations of charge-migration processes is a difficult task, and Auger scatterings are often ignored altogether. In this work we present an advance of the current state-of-the-art by putting forward a real-time approach based on nonequilibrium Green's functions suitable for first-principles calculations of molecules with tens of active electrons. To demonstrate the accuracy of the method we report comparisons against accurate grid simulations of one-dimensional systems. We also predict a highly asymmetric profile of the Auger wave packet, with a long tail exhibiting ripples temporally spaced by the inverse of the Auger energy.

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  • Received 15 December 2017
  • Revised 27 March 2018

DOI:https://doi.org/10.1103/PhysRevA.97.061401

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

F. Covito1, E. Perfetto2,3, A. Rubio1,4,5, and G. Stefanucci3,6

  • 1Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany
  • 2CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit), Area della ricerca di Roma 1, Monterotondo Scalo, Italy
  • 3Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica, 00133 Rome, Italy
  • 4Center for Computational Quantum Physics (CCQ), The Flatiron Institute, 162 Fifth avenue, New York, New York 10010, USA
  • 5Nano-Bio Spectroscopy Group, Universidad del País Vasco, 20018 San Sebastian, Spain
  • 6INFN, Sezione di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Roma, Italy

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Issue

Vol. 97, Iss. 6 — June 2018

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