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.

Covito, F., and Perfetto, E., and Rubio, A., Stefanucci, G. (2018). Real-time dynamics of Auger wave packets and decays in ultrafast charge migration processes. PHYSICAL REVIEW A, 97, 061401 [10.1103/PhysRevA.97.061401].

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

and Perfetto E;Stefanucci G.
2018-01-01

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.
2018
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore FIS/03 - FISICA DELLA MATERIA
English
Covito, F., and Perfetto, E., and Rubio, A., Stefanucci, G. (2018). Real-time dynamics of Auger wave packets and decays in ultrafast charge migration processes. PHYSICAL REVIEW A, 97, 061401 [10.1103/PhysRevA.97.061401].
Covito, F; and Perfetto, E; and Rubio, A; Stefanucci, G
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/208776
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