A novel nonempirical scaling correction method is developed to tackle the challenge of band gap predicition in density functional theory. For finite systems the scaling corretion largely restores the straight-line behavior of electronic energy at fractional electron numbers. The scaling correction can be generally applied to a variety of mainstream density functional approximations, leading to significant improvement in the band gap prediction with an accuracy consistent for systems of all sizes, ranging from atoms and molecules to solids.

Improving band gap prediction in density functional theory from molecules to solids

243rd National Meeting (2012)

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