On the self-interaction correction of localized bands: Application to rare gas solids

We implement the self-interaction correction to the Local Density Approximation in the Linear-Muffin-Tin-Orbital Atomic-Sphere-Approximation band structure method for solids. We demonstrate that this scheme is fast and accurate by studying the effects of the self-interaction correction in the rare gas solids. We conclude that the self-interaction correction corrects at least 50% of the Local Density Approximation errors and gives a perfect description of the band gap.