Journal
PHYSICAL REVIEW A
Volume 97, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.97.061401
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Funding
- EC through the RISE Co-ExAN [GA644076]
- European Union [676598, 676580]
- Nanoscience Foundries and Fine Analysis-Europe [654360]
- European Research Council [ERC-2015-AdG-694097]
- Grupos Consolidados [IT578-13]
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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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