<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Falletta, Stefano</dc:creator> <dc:creator>Pasquarello, Alfredo</dc:creator> <dc:date>2022-09-16</dc:date> <dc: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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2022.115</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:7p-gy</dc:identifier> <dc:identifier>mcid:2022.115</dc:identifier> <dc:identifier>oai:materialscloud.org:1459</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>Polarons</dc:subject> <dc:subject>density functional theory</dc:subject> <dc:subject>self-interaction</dc:subject> <dc:subject>one-body self-interaction</dc:subject> <dc:subject>many-body self-interaction</dc:subject> <dc:subject>electron screening</dc:subject> <dc:subject>MgO</dc:subject> <dc:subject>SiO2</dc:subject> <dc:subject>BiVO4</dc:subject> <dc:subject>polaron localization</dc:subject> <dc:title>Many-body self-interaction and polarons</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>