Abstract
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.
- Received 10 May 2022
- Revised 26 August 2022
- Accepted 30 August 2022
DOI:https://doi.org/10.1103/PhysRevLett.129.126401
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