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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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PhysRevLett.129.126401.pdf

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Publisher

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http://purl.org/coar/version/c_970fb48d4fbd8a85

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openaccess

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copyright

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525.43 KB

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b66c696d6a9b1243e3609d80485ea29c

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