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  • Letter

Interacting electrons and bosons in the doubly screened GW̃ approximation: A time-linear scaling method for first-principles simulations

Y. Pavlyukh1,2, E. Perfetto2,3, and G. Stefanucci2,3

  • 1Department of Theoretical Physics, Faculty of Fundamental Problems of Technology, Wrocław University of Science and Technology, 50-370 Wrocław, Poland
  • 2Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy
  • 3INFN, Sezione di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy

Phys. Rev. B 106, L201408 – Published 30 November, 2022

DOI: https://doi.org/10.1103/PhysRevB.106.L201408

Abstract

We augment the time-linear formulation of the Kadanoff-Baym equations for systems of interacting electrons and quantized phonons or photons with the GW̃ approximation, the Coulomb interaction W̃ being dynamically screened by both electron-hole pairs and bosonic particles. We also show how to combine different approximations to include simultaneously multiple correlation effects in the dynamics. The final outcome is a versatile framework comprising 212 distinct diagrammatic methods, each scaling linearly in time and preserving all fundamental conservation laws. The dramatic improvement over current state-of-the-art approximations brought about by GW̃ is demonstrated in a study of the correlation-induced charge migration of the glycine molecule in an optical cavity.

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