Many-Body Self-Interaction and Polarons

Stefano Falletta and Alfredo Pasquarello
Phys. Rev. Lett. 129, 126401 – Published 14 September 2022

Abstract

We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for charge localization. Our theoretical formulation establishes a quantitative connection between the many-body and one-body forms of self-interaction in terms of electron screening, thereby conferring superiority to the concept of many-body self-interaction. Our semilocal methodology involves the use of a weak localized potential and applies equally to electron and hole polarons. We find that polarons free from many-body self-interaction have formation energies that are robust with respect to the functional adopted.

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  • Received 10 May 2022
  • Revised 26 August 2022
  • Accepted 30 August 2022

DOI:https://doi.org/10.1103/PhysRevLett.129.126401

© 2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Stefano Falletta* and Alfredo Pasquarello

  • Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

  • *stefano.falletta@epfl.ch

See Also

Polarons free from many-body self-interaction in density functional theory

Stefano Falletta and Alfredo Pasquarello
Phys. Rev. B 106, 125119 (2022)

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Vol. 129, Iss. 12 — 16 September 2022

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