Polarons free from many-body self-interaction in density functional theory

Semilocal density functional theory generally fails in stabilizing polarons, because of its spurious inclusion the electron self-interaction. This work addresses concepts many-body and one-body self-interaction, which are found to be connected through dielectric constant within a unified theoretical formulation. The superiority self-interaction is demonstrated, resulting robust polaron formation energies. In this context, an efficient semilocal scheme for localization developed.