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.File | Dimensione | Formato | |
---|---|---|---|
NEGF-AUGER-arXiv.pdf
solo utenti autorizzati
Licenza:
Non specificato
Dimensione
4.84 MB
Formato
Adobe PDF
|
4.84 MB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.