Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao https://doi.org/10.1...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
https://doi.org/10.1103/physre...
Article . 1967 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
versions View all 1 versions
addClaim

Atomic Self-Consistent-Field Calculations Using Statistical Approximations for Exchange and Correlation

Authors: Robert D. Cowan;

Atomic Self-Consistent-Field Calculations Using Statistical Approximations for Exchange and Correlation

Abstract

The ${\ensuremath{\rho}}^{\frac{1}{3}}$ approximation introduced by Slater for the exchange terms in the Hartree-Fock (HF) equations, with or without Latter's cutoff in the tail of the potential function, leads to serious errors when applied to excited configurations of atoms. A more accurate approximation (HX) is suggested in which Hartree's method is used for the self-interaction correction, and a modification of the Slater ${\ensuremath{\rho}}^{\frac{1}{3}}$ term is used to approximate the remainder of the HF exchange terms. The HX scheme is fairly simple; iterative convergence to self-consistent-field solutions is quite stable; and the resulting one-electron radial wave functions produce acceptably accurate values of one-electron and total binding energies, interaction parameters ${F}^{k}$, ${G}^{k}$, and ${\ensuremath{\zeta}}_{i}$, and expectation values of ${\mathcal{r}}^{n}$. Perturbation-theory relativistic and correlation corrections are computed; the latter are based on the free-electron approximation, with empirical modifications to allow for differences between free and bound electrons. Results agree well with experimental ionization and excitation energies for a wide variety of configurations.

Related Organizations
  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    248
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 0.1%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
248
Top 10%
Top 0.1%
Top 10%
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!