Self-interaction correction and dielectric properties of molecules

We recently used the Fermi-Löwdin orbital implementation of the Perdew-Zunger self-interaction correction (FLO-SIC) to study the impact of self-interaction error on the prediction of dipole moments of molecules and polarizabilities for atoms (DOI: 10.1103/PhysRevA.100.012505). Using FLO-SIC in conjunction with the local spin density approximation (LSDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation, and the strongly-constrained and appropriately normed (SCAN) meta-GGA, we have found that application of SIC generally improves predictions, but typically results in overshooting reference values. In this talk, we examine this overcorrection and discuss simple approaches to overcome it.