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Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
Abstract
We derive asymptotically exact results for the charge and spin densities far away from finite systems (atoms and molecules) and far outside solid surfaces. These results are then used to obtain the correct asymptotic form of the exchange-correlation potential of density-functional (DF) theory and to prove that, for all systems, the eigenvalue of the uppermost occupied DF orbital equals the exact ionization potential. For spin-polarized finite systems we show that the uppermost DF eigenvalue in each spin channel is also given by exact excitation energies.
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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
Cited by
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Electron 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
TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
Marques, M. A. L., & Gross, E. K. U. (2004) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.55.091602.094449 · Cited by 1,628
Tozer, D. J., & Handy, N. C. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477711 · Cited by 963
Jamorski, C., Casida, M. E., & Salahub, D. R. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471140 · Cited by 913
Metadata
- Authors
- Almbladh, C.-O., & von Barth, U.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1985-03-15
- Volume
- 31
- Issue
- 6
- Pages
- 3231-3244
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W1986892587
- Cited by
- 881
- References
- 1
- FWCI
- 5.96
- Type
- journal article
- Language
- en
- Open access
- closed
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- Almbladh, C.-O., & von Barth, U. (1985). Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues. Physical Review B. https://doi.org/10.1103/physrevb.31.3231
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