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

Physical Review A 97 (6), 061401(R) (2018)

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

F. Covito, E. Perfetto, A. Rubio,, G. Stefanucci

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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http://dx.doi.org/10.1103/PhysRevA.97.061401
arxiv
http://arxiv.org/abs/1806.03043
Notes
G.S. and E.P. acknowledge EC funding through the RISE Co-ExAN (Grant No. GA644076). E.P. also acknowledges funding from the European Union project MaX Materials design at the eXascale H2020-EINFRA-2015-1,Grant Agreement No. 676598 and Nanoscience Foundries and Fine Analysis-Europe H2020-INFRAIA-2014-2015, Grant Agreement No. 654360. F.C. and A.R. acknowledge financial support from the European Research Council (ERC-2015-AdG-694097), Grupos Consolidados (IT578-13), and European Union Horizon 2020 program under Grant Agreement No. 676580 (NOMAD).

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