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The use of slater orbitals in variational calculations involving one-electron green's functions

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Abstract

In this paper an application of a minimum principle proposed for electronic systems by Hall, Hyslop and Rees, [1] and [2], is considered. It is shown that the evaluation of the required two-centre molecular integrals involving one-electron Green's functions may be facilitated by the introduction of a particular class of trial functions. These functions incorporate the potential energy of the system as a weighting factor and Slater-type orbitals are then used as a basis set. The evaluation of the resulting integrals is discussed and illustrative calculations for the H +2 ion are presented.

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Authors and Affiliations

  1. Department of Mathematics, University of Technology, Loughborough, Leicestershire, England

    Michael Blakemore, Gwynne A. Evans &  John Hyslop

Authors
  1. Michael Blakemore
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  2. Gwynne A. Evans
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  3. John Hyslop
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Blakemore, M., Evans, G.A. & Hyslop, J. The use of slater orbitals in variational calculations involving one-electron green's functions. Theoret. Chim. Acta 40, 143–156 (1975). https://doi.org/10.1007/BF01135885

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  • DOI: https://doi.org/10.1007/BF01135885

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