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On the Relativistic Many-Body Perturbation Theory of Atomic and Molecular Electronic Structure

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Many-Body Methods in Quantum Chemistry

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 52))

Abstract

An overview of the relativistic theory of electronic structure and many-body perturbation theory is presented. The theoretical principles are illustrated by our recent work using finite basis sets of analytic functions. It is now possible to perform basis set Dirac-Hartree-Fock calculations for atoms which are comparable in accuracy (1 part in 108) with finite difference approximations. Finite basis sets have the additional advantage that they make possible the evaluation of many-body perturbation theory contributions within the Furry bound state interaction picture of quantum electrodynamics. We demonstrate the versatility of the method with some calculations of many-body corrections to the Dirac-Hartree-Fock ground states of some He- and Ne-like systems, including contributions in which virtual äectron-positron pairs are created. The prospects for the exploration of new areas of atomic structure theory and the development of relativistic molecular electronic structure calculations using analytic finite basis set methods are assessed.

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Author information

Authors and Affiliations

  1. Department of Theoretical Chemistry, 5, South Parks Road, Oxford, OX1 3UB, UK

    H. M. Quiney & I. P. Grant

  2. Rutherford Appleton Laboratory, Chilton, Oxfordshire, OX11 0QX, UK

    S. Wilson

Authors
  1. H. M. Quiney
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  2. I. P. Grant
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  3. S. Wilson
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Editor information

Editors and Affiliations

  1. School of Chemistry, Tel Aviv University, 69 978, Tel Aviv, Israel

    U. Kaldor

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Quiney, H.M., Grant, I.P., Wilson, S. (1989). On the Relativistic Many-Body Perturbation Theory of Atomic and Molecular Electronic Structure. In: Kaldor, U. (eds) Many-Body Methods in Quantum Chemistry. Lecture Notes in Chemistry, vol 52. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93424-7_15

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  • DOI: https://doi.org/10.1007/978-3-642-93424-7_15

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-51027-7

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