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Computational Techniques in Quantum Chemistry and Molecular Physics

Proceedings of the NATO Advanced Study Institute held at Ramsau, Germany, 4–21 September, 1974

  • G. H. F. Diercksen
  • B. T. Sutcliffe
  • A. Veillard

Part of the NATO Advanced Study Institutes Series book series (ASIC, volume 15)

Table of contents

  1. Front Matter
    Pages I-VIII
  2. Geerd H. F. Diercksen, Wolfgang P. Kraemer
    Pages 107-199
  3. A. Veillard
    Pages 201-250
  4. Björn Roos
    Pages 251-297
  5. Peter Swanstrøm, Flemming Hegelund
    Pages 299-345
  6. N. C. Handy
    Pages 425-433
  7. G. Winnewisser
    Pages 529-568

About these proceedings

Introduction

This book contains the transcripts of the lectures presented at the NATO Advanced study Institute on "Computational Techniques in Quantum Chemistry and Molecular Physics", held at Ramsau, Germany, 4th - 21st Sept. 1974. Quantum theory was developed in the early decades of this century and was first applied to problems in chemistry and molecular physics as early as 1927. It soon emerged however, that it was impossible to con­ sider any but the simplest systems in any quantita­ tive detail because of the complexity of Schrodinger's equation which is the basic equation for chemical and molecular physics applications. This remained the si­ tuation until the development, after 1950, of elec­ tronic digital computers. It then became possible to attempt approximate solutions of Schrodinger's equa­ tion for fairly complicated systems, to yield results which were sufficiently accurate to make comparison with experiment meaningful. Starting in the early nineteen sixties in the United States at a few centres with access to good computers an enormous amount of work went into the development and implementation of schemes for approximate solu­ tions of Schrodinger's equation, particularly the de­ velopment of the Hartree-Fock self-consistent-field scheme. But it was soon found that the integrals needed for application of the methods to molecular problems are far from trivial to evaluate and cannot be easily approximated.

Keywords

astrophysics complexity computer logic molecular physics molecule quantum chemistry quantum theory

Editors and affiliations

  • G. H. F. Diercksen
    • 1
  • B. T. Sutcliffe
    • 2
  • A. Veillard
    • 3
  1. 1.MunichGermany
  2. 2.YorkEngland
  3. 3.StrasbourgFrance

Bibliographic information

  • DOI https://doi.org/10.1007/978-94-010-1815-9
  • Copyright Information Springer Science+Business Media B.V. 1975
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-94-010-1817-3
  • Online ISBN 978-94-010-1815-9
  • Series Print ISSN 1389-2185
  • Buy this book on publisher's site