Magnetic Exchange Couplings from Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximations

Self-interaction error in density functional theory (DFT) has been well known for a long time, and its consequences on magnetic properties have been discussed in the literature. In this work, we analyze the effect of self-interaction correction in calculated magnetic exchange couplings of molecular magnets using the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method. We show that, for the systems considered, using FLO-SIC correction to DFT significantly improves calculated magnetic exchange couplings.