Explaining the apparent arbitrariness of the LDA-1/2 self-energy correction method applied to purely covalent systems

Kan-Hao Xue, Leonardo R. C. Fonseca, Xiang-Shui Miao

The LDA-1/2 method expands Slater's half occupation technique to infinite solid state materials by introducing a self-energy potential centered at the anions to cancel the energy a…