Ab initio Green's function theory of polarons

ORAL

Abstract

State-of-the-art ab initio approaches to study polarons fall into two main categories: many-body perturbation theory methods and adiabatic DFT calculations. In this talk, we present a general Green's function theory of self-trapped polarons which unifies these two seemingly disconnected approaches. We outline a series of approximations that make our theory readily amenable for implementation in current codes, and provide benchmark calculations within the Fröhlich model. This work opens the way towards full many-body calculations of polarons in real materials.

*This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0020129.

Presenters

  • Jon Lafuente-Bartolome

    • University of Texas at Austin

Authors

  • Jon Lafuente-Bartolome

    • University of Texas at Austin
  • Idoia G Gurtubay

    • University of the Basque Country UPV/EHU
  • Asier Eiguren

    • University of the Basque Country UPV/EHU
  • Feliciano Giustino

    • University of Texas at Austin
    • University of Texas