Stefano Falletta^1*, Alfredo Pasquarello^1*

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), https://doi.org/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.

Materials Cloud sections using this data

Files

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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External references

Keywords

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