Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
- 14 November 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 51 (20) , 1884-1887
- https://doi.org/10.1103/physrevlett.51.1884
Abstract
The local-density approximation for the exchange-correlation potential understimates the fundamental band gaps of semiconductors and insulators by about 40%. It is argued here that underestimation of the gap width is also to be expected from the unknown exact potential of Kohn-Sham density-functional theory, because of derivative discontinuities of the exchange-correlation energy. The need for an energy-dependent potential in band theory is emphasized. The center of the gap, however, is predicted exactly by the Kohn-Sham band structure.Keywords
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