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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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Datensatz-Permalink: https://hdl.handle.net/21.11116/0000-0001-AA17-6 Versions-Permalink: https://hdl.handle.net/21.11116/0000-0006-CF69-C
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PhysRevA.97.061401.pdf (Verlagsversion), 973KB
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SM.pdf; Auger_wavepacket.mp4; continuum-occupations.mp4
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https://dx.doi.org/10.1103/PhysRevA.97.061401 (Verlagsversion)
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https://arxiv.org/abs/1806.03043 (Preprint)
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 Urheber:
Covito, F.1, 2, Autor           
Perfetto, E.3, 4, Autor
Rubio, A.1, 2, 5, 6, Autor           
Stefanucci, G.4, 7, Autor
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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 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 2018-03-272017-12-152018-06-062018-06-06
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1103/PhysRevA.97.061401
arXiv: 1806.03043
 Art des Abschluß: -

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Projektinformation

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Projektname : 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
Förderprogramm : Horizon 2020 (H2020)
Förderorganisation : European Commission (EC)

Quelle 1

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Titel: Physical Review A
  Andere : Phys. Rev. A
  Andere : Physical Review A: Atomic, Molecular, and Optical Physics
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: New York, NY : American Physical Society
Seiten: - Band / Heft: 97 (6) Artikelnummer: 061401 Start- / Endseite: - Identifikator: ISSN: 1050-2947
CoNE: https://pure.mpg.de/cone/journals/resource/954925225012_2