Addressing quantum embedding via the algorithmic inversion of dynamical potentials

ORAL

Abstract

Quantum embedding formulations are used to describe physical systems immersed in a bath. Frequency-dependent potentials are needed to couple the two systems and appear in embedding formalisms such as many-body perturbation theory, dynamical mean-field theory, electron-boson coupling, or spectral potentials. Once formulated (e.g., via. many-body perturbation theory), the solution at all frequencies of non-linear-Dyson-like equations is needed to retrieve spectral and thermodynamic quantities for the system studied. Here we apply the algorithmic inversion method to solve exactly and at all frequencies Dyson-like equations for homogeneous systems, with application to the homogeneous electron gas, and discuss the extension to non-homogeneous systems.

*We gratefully acknowledge financial support from the Swiss National Science Foundation (SNSF -- project number 200021_179138)

Publication: T. Chiarotti, N. Marzari, and A. Ferretti, https://arxiv.org/abs/2109.07972

Presenters

  • Tommaso Chiarotti

    • Ecole Polytechnique Federale de Lausanne

Authors

  • Tommaso Chiarotti

    • Ecole Polytechnique Federale de Lausanne
  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne
  • Andrea Ferretti

    • University of Modena & Reggio Emilia
    • Consiglio Nazionale delle Ricerche (CNR)
    • CNR Institute for Nanoscience