Published September 16, 2022 | Version v1
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Many-body self-interaction and polarons

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

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Description

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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References

Journal reference (Paper in which the method is described)
S. Falletta, A. Pasquarello, Phys. Rev. Lett., 129, 126401 (2022), doi: 10.1103/PhysRevLett.129.126401

Journal reference (Paper in which the method is described)
S. Falletta, A. Pasquarello, Phys. Rev. B, 106, 125119 (2022), doi: 10.1103/PhysRevB.106.125119