Self-interaction corrected dipole polarizabilites of free atoms and their ions

Conventional density functional theory (DFT) suffers from electron self-interaction error (SIE) and hence tends to underbind the electrons. As a consequence, within DFT the electrons’ density in free atoms and their ions tends to be too responsive to an external electric field. Self-interaction corrected density functional theory (SIC-DFT) calculations improve the description of electron binding, because the unphysical SIE is removed. We apply Fermi-Löwdin orbital self-interaction correction (FLO-SIC) to calculate static dipole polarizabilites of free neutral atoms, their cations and their anions. We compare FLO-SIC-DFT polarizabilites of these systems against results from parent DFT functionals. We find FLO-SIC-DFT polarizabilites agree better with experimental and accurate quantum chemistry calculation result