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

Covito, F., Perfetto, E., Rubio, A., & Stefanucci, G. (2018). Real-time dynamics of Auger wave packets and decays in ultrafast charge migration processes. Physical Review A, 97(6): 061401. doi:10.1103/PhysRevA.97.061401.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-AA17-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A38C-7
Genre: Journal Article

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PhysRevA.97.061401.pdf (Publisher version), 973KB
 
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https://dx.doi.org/10.1103/PhysRevA.97.061401 (Publisher version)
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https://arxiv.org/abs/1806.03043 (Preprint)
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 Creators:
Covito, F.1, 2, Author              
Perfetto, E.3, 4, Author
Rubio, A.1, 2, 5, 6, Author              
Stefanucci, G.4, 7, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit), ou_persistent22              
4Dipartimento di Fisica, Università di Roma Tor Vergata, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
6Nano-Bio Spectroscopy Group, Universidad del País Vasco, ou_persistent22              
7INFN, Sezione di Roma Tor Vergata, ou_persistent22              

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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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Language(s): eng - English
 Dates: 2018-03-272017-12-152018-06-062018-06-06
 Publication Status: Published in print
 Pages: -
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 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevA.97.061401
arXiv: 1806.03043
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Project name : 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 Euro- pean Union Horizon 2020 program under Grant Agreement No. 676580 (NOMAD).
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Title: Physical Review A
  Other : Phys. Rev. A
  Other : Physical Review A: Atomic, Molecular, and Optical Physics
Source Genre: Journal
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Publ. Info: New York, NY : American Physical Society
Pages: - Volume / Issue: 97 (6) Sequence Number: 061401 Start / End Page: - Identifier: ISSN: 1050-2947
CoNE: /journals/resource/954925225012_2