Authors
John P Perdew, Mel Levy
Publication date
1983/11/14
Journal
Physical Review Letters
Volume
51
Issue
20
Pages
1884
Publisher
American Physical Society
Description
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.
Total citations
1985198619871988198919901991199219931994199519961997199819992000200120022003200420052006200720082009201020112012201320142015201620172018201920202021202220232024432522192024222510253717183229353033293041606459798187107126137129126140131139154144162155117