Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.

ABSTRACT

We analyze the effect of removing self-interaction error on magnetic exchange couplings using the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in the framework of density functional theory (DFT). We compare magnetic exchange couplings obtained from self-interaction-free FLOSIC calculations with the local spin density approximation (LSDA) with several widely used DFT realizations and wave function based methods. To this end, we employ the linear H-He-H model system, six organic radical molecules, and [Cu2Cl6]2- as representatives of different types of magnetic interactions. We show that the simple self-interaction-free version of LSDA improves calculated couplings with respect to LSDA in all cases, even though the nature of the exchange interaction varies across the test set, and in most cases, it yields results comparable to modern hybrids and range-separated approximate functionals.