Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals

Density-functional theory has been successful in studying properties of molecules and solids, but the approximate exchange-correlation functionals include self-interaction errors, which highly affect electronic and magnetic properties of strongly correlated systems including transition-metal based compounds. A recently developed self-interaction corrections (SIC) method is based on the SIC potential generated by localized Fermi-Löwdin orbitals (FLO) which depend on the positions of Fermi orbital descriptors (FODs). The success of this FLO-SIC method relies on good initial FODs, which are often nontrivial, yet there are no routine approaches to generate them for transition-metal systems. In order to understand the SIC effect on 3d-element systems as a function of initial FODs, taking a Cu-based molecule as a nontrivial example, we systematically generate the initial FODs based on the molecular symmetry and compute the electronic structure in two charge states. Our results from the FLO-SIC method are compared to the results from the generalized-gradient approximation without SIC.