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Many-body self-interaction and polarons

Stefano Falletta1*, Alfredo Pasquarello1*

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

* Corresponding authors emails: stefano.falletta@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:7p-gy [version v1]

Publication date: Sep 16, 2022

How to cite this record

Stefano Falletta, Alfredo Pasquarello, Many-body self-interaction and polarons, Materials Cloud Archive 2022.115 (2022), doi: 10.24435/materialscloud:7p-gy.

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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File name Size Description
structures.zip
MD5md5:107175c9860428f52ece7911f967ea26
23.1 KiB Atomic structures of the materials considered in this work
README.txt
MD5md5:efd91fd14f0d6f8cc7ca7b57ace03a37
811 Bytes README file

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Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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External references

Journal reference (Paper in which the method is described)
Journal reference (Paper in which the method is described)

Keywords

Polarons density functional theory self-interaction one-body self-interaction many-body self-interaction electron screening MgO SiO2 BiVO4 polaron localization

Version history:

2022.115 (version v1) [This version] Sep 16, 2022 DOI10.24435/materialscloud:7p-gy