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Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
Abstract
With more explanation than usual and without appeal to Janak's theorem, we review the statement and proof of the ionization potential theorems for the exact Kohn-Sham density-functional theory of a many-electron system: (1) For any average electron number $N$ between the integers $Z\ensuremath{-}1$ and $Z,$ and thus for $N\ensuremath{\rightarrow}Z$ from below, the highest occupied or partly occupied Kohn-Sham orbital energy is minus the ionization energy of the $Z$-electron system. (2) For $Z\ensuremath{-}1<N
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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
Tozer, D. J., & Handy, N. C. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477711 · Cited by 963
Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations
Zhang, G., & Musgrave, C. B. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp061633o · Cited by 911
Casida, M. E., & Salahub, D. R. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1319649 · Cited by 306
The GW-Method for Quantum Chemistry Applications: Theory and Implementation
van Setten, M. J., Weigend, F., & Evers, F. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct300648t · Cited by 284
Metadata
- Authors
- Perdew, J. P., & Levy, M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1997-12-15
- Volume
- 56
- Issue
- 24
- Pages
- 16021-16028
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1991300868
- Cited by
- 432
- References
- 2
- FWCI
- 6.27
- Type
- journal article
- Language
- en
- Open access
- closed
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