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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: https://hdl.handle.net/21.11116/0000-0005-DC71-4 Version Permalink: https://hdl.handle.net/21.11116/0000-0005-DC74-1
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, 3, Author           
Perfetto, E.4, 5, Author
Rubio, A.2, 6, 7, Author
Stefanucci, G.5, 8, Author
Affiliations:
1International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_persistent22              
3Center for Free-Electron Laser Science, ou_persistent22              
4CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit), ou_persistent22              
5Dipartimento di Fisica, Università di Roma Tor Vergata, ou_persistent22              
6Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
7Nano-Bio Spectroscopy Group, Universidad del País Vasco, ou_persistent22              
8INFN, 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: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevA.97.061401
arXiv: 1806.03043
 Degree: -

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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).
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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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: https://pure.mpg.de/cone/journals/resource/954925225012_2