Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level.

Abstract

Using a recent high-quality ab initio coupled cluster benchmark set for magnetizabilities, we assess the performance of a set of density functionals, representing different levels of complexity, from the local density approximation (LDA), via generalized gradient approximations (GGA's) to kinetic energy density including meta-GGA's. The effect of self-interaction correction (SIC) is remarkable and, in most cases, leads to a significant error reduction, revealing the sensitivity of magnetizability toward a physically sound exchange-correlation potential.