The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Generalized Kohn-Sham schemes and the band-gap problem
Abstract
As an alternative to the standard Kohn-Sham procedure, other exact realizations of density-functional theory (generalized Kohn-Sham methods) are presented. The corresponding generalized Kohn-Sham eigenvalue gaps are shown to incorporate part of the discontinuity ${\mathrm{\ensuremath{\Delta}}}_{\mathrm{xc}}$ of the exchange-correlation potential of standard Kohn-Sham theory. As an example, a generalized Kohn-Sham procedure splitting the exchange contribution to the total energy into a screened, nonlocal and a local density component is considered. This method leads to band gaps far better than those of local-density approximation and to good structural properties for the materials Si, Ge, GaAs, InP, and InSb. \textcopyright{} 1996 The American Physical Society.
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Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
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
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On the prediction of band gaps from hybrid functional theory
Muscat, J., Wander, A., & Harrison, N. M. (2001) · Chemical Physics Letters · doi:10.1016/s0009-2614(01)00616-9 · Cited by 933
Understanding band gaps of solids in generalized Kohn–Sham theory
Perdew, J. P., Yang, W., Burke, K., Yang, Z., Gross, E. K. U., Scheffler, M., Scuseria, G. E., Henderson, T. M., Zhang, I. Y., Ruzsinszky, A., et al. (2017) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1621352114 · Cited by 616
Self-citationRandom-phase approximation and its applications in computational chemistry and materials science
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Metadata
- Authors
- Seidl, A., Görling, A., Vogl, P., Majewski, J. A., & Levy, M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1996-02-15
- Volume
- 53
- Issue
- 7
- Pages
- 3764-3774
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1974943505
- Cited by
- 1,269
- References
- 3
- FWCI
- 5.76
- Type
- journal article
- Language
- en
- Open access
- closed
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