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Optimized effective atomic central potential
Abstract
A self-consistent set of equations is derived for an atomic central potential such that the energy given by the orbitals for the potential is minimized. It is shown that this effective potential behaves like $\frac{\ensuremath{-}{e}^{2}}{r}$ for large $r$ values. The equations have been solved for carbon, neon, and aluminum, and the resulting total energies exceed the Hartree-Fock total energies by less than 0.005%. The theory leads to an effective, local, central exchange potential analogous to the $X\ensuremath{\alpha}$ potential.
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Citations
Cites
N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems
Fock, V. (1930) · Zeitschrift f�r Physik · doi:10.1007/bf01340294 · Cited by 1,942
Slater, J. C. (1929) · Physical Review · doi:10.1103/physrev.34.1293 · Cited by 1,320
Cited by
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
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
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
Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
Metadata
- Authors
- Talman, J. D., & Shadwick, W. F.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 1976-07-01
- Volume
- 14
- Issue
- 1
- Pages
- 36-40
- ISSN
- 0556-2791 (ISSN-L)
- OpenAlex
- W2038166012
- Cited by
- 1,208
- References
- 2
- FWCI
- 2.69
- Type
- journal article
- Language
- en
- Open access
- closed
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- Talman, J. D., & Shadwick, W. F. (1976). Optimized effective atomic central potential. Physical Review A. https://doi.org/10.1103/physreva.14.36
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
