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Nonlinear response in the cumulant expansion for core-level photoemission

Marilena Tzavala1,2,3, J. J. Kas1,3, Lucia Reining2,3,*, and J. J. Rehr1,3,†

  • 1Department of Physics, University of Washington, Seattle, Washington 98195-1560, USA
  • 2Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA/DRF/IRAMIS, Institut Polytechnique de Paris, F-91128 Palaiseau, France
  • 3European Theoretical Spectroscopy Facility (ETSF)

  • *lucia.reining@polytechnique.fr
  • †jjr@uw.edu
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Phys. Rev. Research 2, 033147 – Published 27 July, 2020

DOI: https://doi.org/10.1103/PhysRevResearch.2.033147

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.

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Phys. Rev. Research 2, 033147– Published 27 July, 2020
  • Received 4 May 2020
  • Revised 3 July 2020
  • Accepted 6 July 2020
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