Many-body self-interaction and polarons
Creators
- 1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
* Contact person
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.
Files
File preview
files_description.md
All files
References
Journal reference (Paper in which the method is described) S. Falletta, A. Pasquarello, Phys. Rev. Lett., 129, 126401 (2022), doi: 10.1103/PhysRevLett.129.126401
Journal reference (Paper in which the method is described) S. Falletta, A. Pasquarello, Phys. Rev. B, 106, 125119 (2022), doi: 10.1103/PhysRevB.106.125119