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  Benchmarking Nonequilibrium Green’s Functions against Configuration Interaction for time-dependent Auger decay processes

Covito, F., Perfetto, E., Rubio, A., & Stefanucci, G. (2018). Benchmarking Nonequilibrium Green’s Functions against Configuration Interaction for time-dependent Auger decay processes. European Physical Journal B, 91(10): 216. doi:10.1140/epjb/e2018-90161-2.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B00D-A Version Permalink: http://hdl.handle.net/21.11116/0000-0004-AA8C-F
Genre: Journal Article

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https://dx.doi.org/10.1140/epjb/e2018-90161-22 (Publisher version)
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https://arxiv.org/abs/1810.01725 (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, Universit`a di Roma Tor Vergata, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
6Nano-Bio Spectroscopy Group, Universidad del Paìs Vasco, ou_persistent22              
7INFN, Sezione di Roma Tor Vergata, ou_persistent22              

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 Abstract: We have recently proposed a nonequilibrium Green’s function (NEGF) approach to include Auger decay processes in the ultrafast charge dynamics of photoionized molecules. Within the so-called generalized Kadanoff–Baym ansatz the fundamental unknowns of the NEGF equations are the reduced one-particle density matrix of bound electrons and the occupations of the continuum states. Both unknowns are one-time functions like the density in time-dependent functional theory (TDDFT). In this work, we assess the accuracy of the approach against configuration interaction (CI) calculations in one-dimensional model systems. Our results show that NEGF correctly captures qualitative and quantitative features of the relaxation dynamics provided that the energy of the Auger electron is much larger than the Coulomb repulsion between two holes in the valence shells. For the accuracy of the results dynamical electron-electron correlations or, equivalently, memory effects play a pivotal role. The combination of our NEGF approach with the Sham–Schlüter equation may provide useful insights for the development of TDDFT exchange-correlation potentials with a history dependence.

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Language(s): eng - English
 Dates: 2018-06-252018-03-132018-10-012018-10
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1140/epjb/e2018-90161-2
arXiv: 1810.01725
 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 European Union Horizon 2020 program under Grant Agreement 676580 (NOMAD).
Grant ID : 676598
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
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 European Union Horizon 2020 program under Grant Agreement 676580 (NOMAD).
Grant ID : 654360
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
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 European Union Horizon 2020 program under Grant Agreement 676580 (NOMAD).
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

Source 1

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Title: European Physical Journal B
  Other : Eur. Phys. J. B
Source Genre: Journal
 Creator(s):
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Publ. Info: Heidelberg : Springer-Verlag Heidelberg
Pages: - Volume / Issue: 91 (10) Sequence Number: 216 Start / End Page: - Identifier: ISSN: 1434-6028
CoNE: https://pure.mpg.de/cone/journals/resource/954927001233