Power Series Methods for Cellular Calculations on Atoms, Molecules and Solids

  • J. C. Slater


Evidence is accumulating 1–5 that a calculation of the total energy of a molecule or crystal by the Xα method, as a function of nuclear positions, gives a surprisingly good approximation to the correct value. Unfortunately, most existing calculations of this type use either the muffin-tin or the overlapping-sphere method, neither of which is based on sufficiently sound foundations to give one complete confidence in the results. It is therefore highly desirable to look into as accurate methods as possible to make this calculation. The cellular formulation seems to be the first step in this direction.


Wave Function Charge Density Power Series Spherical Harmonic Power Series Expansion 
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  1. 1.
    See for instance J.C. Slater, Int.J. Quant. Chem. 8S, 81 (1974).Google Scholar
  2. 2.
    J.C. Slater, Int. J. Quant. Chem. 9S(1975).Google Scholar
  3. 3.
    J.B. Danese and J.W.D. Connolly, Int. J. Quant. Chem. 7S 279 (1973)Google Scholar
  4. J.B. Danese and J.W.D. Connolly, J. Chem. Phys. 61, 3063 (l974).CrossRefGoogle Scholar
  5. J.B. Danese, J.Chem.Phys. 61, 3071 (l974).Google Scholar
  6. 4.
    J.R. Sabin, J.P. Worth, and S.B. Trickey, Phys. Rev. B, 11, 3658 (1975, and references contained there).Google Scholar
  7. 5.
    J.W.D. Connolly, chapter on The Xa Method, to be published in Modern Theoretical Chemistry: Vol. IV, Approximate Methods, G.A. Segal, ed., Plenum Press (in preparation).Google Scholar
  8. 6.
    E. Wigner and F. Seitz, Phys. Rev. 43, 804 (1933); 46, 509 (1934).CrossRefGoogle Scholar
  9. 7.
    J.R. Leite, B.I. Bennett, and F. Herman, Phys. Rev. B (in press).Google Scholar
  10. 8.
    R.C. Chaney, C.C. Lin, and E.E. Lafon, Phys. Rev. B, 3 459 (1971).ADSCrossRefGoogle Scholar
  11. 9.
    F. Herman and S. Skillman, “Atomic Structure Calculations,” Prentice-Hall, Inc., Englewood Cliffs, N.J., 1963.Google Scholar
  12. 10.
    F. von der Lage and H. Bethe, Phys. Rev. 71, 612 (1947).ADSzbMATHCrossRefGoogle Scholar
  13. 11.
    P.-0. Löwdin, Phil.Mag. Supplement (Advances in Physics) 5, 1 (1956).ADSGoogle Scholar

Copyright information

© Springer Science+Business Media New York 1976

Authors and Affiliations

  • J. C. Slater
    • 1
  1. 1.Quantum Theory ProjectUniversity of FloridaGainesvilleUSA

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