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research article

Many-Body Self-Interaction and Polarons

Falletta, Stefano  
•
Pasquarello, Alfredo  
September 14, 2022
Physical Review Letters

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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Type
research article
DOI
10.1103/PhysRevLett.129.126401
Author(s)
Falletta, Stefano  
Pasquarello, Alfredo  
Date Issued

2022-09-14

Published in
Physical Review Letters
Volume

129

Issue

12

Article Number

126401

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 4, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/191180
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