A historic perspective was provided to the choice of methodologies for point defects in semiconductors. A summary and commentary on the highlights of a workshop: “Which electronic structure method for the study of defects?” was given, attempting to provide a link between the different contributions. To this purpose different themes running through the compilation were identified and rather than discussing individual contributions one by one, the discussion was focused around these themes. The first theme was the problem of correcting for finite size effects. The second theme was the problem of the underestimate of the band gaps and how to correct for it in defect calculations. The third theme was the self-interaction error of local density approximation and its repercussions for polaronic defects. The fourth theme was progress in methods beyond local density approximation that were becoming applicable to point defects, either for ground states or excited state properties.

Which Electronic Structure Method for the Study of Defects: a Commentary. W.R.L.Lambrecht: Physica Status Solidi B, 2011, 248[7], 1547–58