Local Density Approximations in Quantum Chemistry and Solid State Physics

  • Jens Peder Dahl
  • John Avery

Table of contents

  1. Front Matter
    Pages i-xiii
  2. Fundamental Theory

    1. Front Matter
      Pages xv-xv
    2. Robert G. Parr
      Pages 21-31
    3. Scott H. Werden, Ernest R. Davidson
      Pages 33-42
    4. Philip Phillips, Ernest R. Davidson
      Pages 43-52
    5. R. F. W. Bader, Hanno Essén
      Pages 129-144
    6. John P. Perdew
      Pages 173-205
    7. Eugene S. Kryachko
      Pages 207-228
    8. A. Savin, H. Stoll, H. Preuss
      Pages 263-272
    9. William L. Luken, John C. Culberson
      Pages 303-321

About this book

Introduction

The· simplest picture of an atom, a molecule or a solid is the picture of its distribution of charge. It is obtained by specifying the positions of the atomic nuclei and by showing how the density, p(E), of the electronic charge-cloud varies from place to place. A much more detailed picture is provided by the many-electron wavefunction. This quantity shows not only the arrangement of the electrons with respect to the nuclei, but also the arrangement of the electrons with respect to each other, and it allows the evaluation of the total energy and other properties. The many-electron wavefunction is in principle obtained by solving the many-electron Schrodinger equation for the motion of the interacting electrons under the influ­ ence of the nuclei, but in practice the equation is unsolvable, and it is necessary to proceed by methods of approximation. Needless to say, .such methods will as a rule depend on the complexity of the system considered.

Keywords

Energie chemistry distribution electrons spectroscopy spin

Editors and affiliations

  • Jens Peder Dahl
    • 1
  • John Avery
    • 2
  1. 1.Technical University of DenmarkLyngbyDenmark
  2. 2.University of CopenhagenCopenhagenDenmark

Bibliographic information

  • DOI https://doi.org/10.1007/978-1-4899-2142-0
  • Copyright Information Springer-Verlag US 1984
  • Publisher Name Springer, Boston, MA
  • eBook Packages Springer Book Archive
  • Print ISBN 978-1-4899-2144-4
  • Online ISBN 978-1-4899-2142-0
  • About this book