The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
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.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Self-citation
Cited by
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical Review B · doi:10.1103/physrevb.46.6671 · Cited by 22,269
Self-citationElectron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Hybertsen, M. S., & Louie, S. G. (1986) · Physical Review B · doi:10.1103/physrevb.34.5390 · Cited by 3,963
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
2D/2D Heterojunction of Ultrathin MXene/Bi2WO6 Nanosheets for Improved Photocatalytic CO2 Reduction
Cao, S., Shen, B., Tong, T., Fu, J., & Yu, J. (2018) · Advanced Functional Materials · doi:10.1002/adfm.201800136 · Cited by 1,543
Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
Metadata
- Authors
- Perdew, J. P., & Levy, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1983-11-14
- Volume
- 51
- Issue
- 20
- Pages
- 1884-1887
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W1970512969
- Cited by
- 2,566
- References
- 2
- FWCI
- 20.84
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- Perdew, J. P., & Levy, M. (1983). Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities. Physical Review Letters. https://doi.org/10.1103/physrevlett.51.1884
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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