Skip to main content
SpringerLink
Log in

A simulation of the exchange potential in unrestricted and restricted Hartree-Fock calculations studied on atoms

  • Original Investigations
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

The spherical average of the Hartree-Fock exchange potential depending on each spin orbital is compared with Slater's exchange potential, V xs, as demonstrated for the phosphorus atom. It is shown that the former potential can be simulated by (a + br)V xs, where r is the radius and the constants a and b are calculated for each spin orbital. This simulation is tested for the iron atom and it is found that the results agree well with those obtained from unrestricted and restricted Hartree-Fock calculations, respectively. The applicability of this new method in energy band structure calculations is briefly discussed.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Slater, J. C.: Phys. Rev. 81, 385 (1951)

    Google Scholar 

  2. Gáspár, R.: Acta Phys. Acad. Sci. Hung. 3, 263 (1954)

    Google Scholar 

  3. Kohn, W., Sham, L. J.: Phys. Rev. 140, A1133 (1965)

    Google Scholar 

  4. Slater, J. C.: Quantum theory of molecules and solids, vol. 4, pp. 21–34. New York: McGraw-Hill 1974

    Google Scholar 

  5. Slater, J. C., Wood, J. H.: Intern. J. Quantum Chem. 4S, 3 (1971)

    Google Scholar 

  6. Koopmans, T.: Physica 1, 104 (1933)

    Google Scholar 

  7. Ref. [4], p. 16

    Google Scholar 

  8. Messiah, A.: Quantum mechanics, vol. 1, pp. 496–497. Amsterdam: North-Holland 1972

    Google Scholar 

  9. Herzig, P.: private communication

  10. Clementi, E., Roetti, C.: At. Data Nucl. Data Tables 14, 177 (1974)

    Google Scholar 

  11. Hartree, D. R.: Phys. Rev. 109, 840 (1958)

    Google Scholar 

  12. Herman, F., Skillman, S.: Atomic structure calculations. Englewood Cliffs, NJ: Prentice-Hall 1963

    Google Scholar 

  13. Schwarz, K.: Phys. Rev. B5, 2466 (1972)

    Google Scholar 

  14. Schwarz, K.: J. Phys. B. At. Mol. Phys. 11, 1339 (1978)

    Google Scholar 

  15. Edmonds, A. R.: Angular momentum in quantum mechanics. Princeton: University Press 1957

    Google Scholar 

  16. Bagus, P. S., Liu, B.: Phys. Rev. 148, 79 (1966)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institut für Technische Elektrochemie, Technische Universität Wien, Getreidemarkt 9, A-1060, Vienna, Austria

    Erich Wimmer

Authors
  1. Erich Wimmer
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Dedicated to Professor H. Hartmann on the occasion of his 65th birthday.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Wimmer, E. A simulation of the exchange potential in unrestricted and restricted Hartree-Fock calculations studied on atoms. Theoret. Chim. Acta 51, 339–348 (1979). https://doi.org/10.1007/BF00548942

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00548942

Key words

Search

Navigation