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Nonlinear response in the cumulant expansion for core-level photoemission

  • University of Washington
  • CEA/UVSQ/CNRS
  • European Theoretical Spectroscopy Facility (ETSF)

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

Most currently used approximations for the one-particle Green's function G in the framework of many-body perturbation theory, such as Hedin's GW approximation or the cumulant GW+C approach, are based on a linear-response approximation for the screened interaction W. The extent to which such a hypothesis is valid and ways to go beyond have been explored only very little. Here we show how to derive a cumulant Green's function beyond linear response from the equation of motion of the Green's function in a functional derivative formulation. The results can be written in a compact form, which opens the possibility to calculate the corrections in a first-principles framework using time-dependent density functional theory. In order to illustrate the potential importance of the corrections, numerical results are presented for a model system with a core level and two valence orbitals.

Original languageEnglish
Article number033147
JournalPhysical Review Research
Volume2
Issue number3
DOIs
Publication statusPublished - 27 Jul 2020
Externally publishedYes

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