Efficient Method for Modeling Polarons Using Electronic Structure Methods.

Polarons are localized electronic states that occur in many semiconductors. Modeling polarons at the quantum or atomic scale is often performed using electronic structure methods such as density functional theory (DFT). A problem using DFT to model polarons is that self-interaction errors (SIEs) often result in delocalized electronic states rather than localized states. Methods such as DFT +