The screened exchange density functional was a hybrid density functional which was developed to improve the description of the band gaps of semiconductors and insulators in the local density approximation. It was accurate enough to reduce the band gap error to 7%, and efficient enough to be used variationally for total energy minimization in defects for super-cells of 100 atoms. It also gave the correct localization of trapped hole states. Calculations of band structures and defects by screened exchange for several materials were given as examples.

Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional. S.J.Clark, J.Robertson: Physica Status Solidi B, 2011, 248[3], 537–46