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Local Density Approximations in Quantum Chemistry and Solid State Physics

  • Book
  • © 1984

Overview

Editors:
  1. Jens Peder Dahl

    1. Technical University of Denmark, Lyngby, Denmark

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    You can also search for this editor in PubMed   Google Scholar

  2. John Avery

    1. University of Copenhagen, Copenhagen, Denmark

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    You can also search for this editor in PubMed   Google Scholar

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Table of contents (44 chapters)

  1. Front Matter

    Pages i-xiii
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  2. Fundamental Theory

    1. Front Matter

      Pages xv-xv
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    2. Density Functional Theory and Local Potential Approximations from Momentum Space Considerations

      • Vedene H. Smith Jr.
      Pages 1-19

    3. Aspects of Density Functional Theory

      • Robert G. Parr
      Pages 21-31

    4. On the Calculation of Potentials from Densities

      • Scott H. Werden, Ernest R. Davidson
      Pages 33-42

    5. The Chemical Potential for Interacting Fermions in a Harmonic Potential

      • Philip Phillips, Ernest R. Davidson
      Pages 43-52

    6. Density, Total Energy and Chemical Potential of Atomic Ions and some Molecules

      • Norman H. March, Renato Pucci
      Pages 53-74

    7. Some Aspects of the Role of Single-Particle Density in Chemistry

      • B. M. Deb
      Pages 75-127

    8. The Mechanics of and an Equation for the Electronic Charge Density

      • R. F. W. Bader, Hanno Essén
      Pages 129-144

    9. The Qualitative Theory of the Current Density in Molecules

      • J. A. N. F. Gomes
      Pages 145-153

    10. The Constrained Search Approach, Mappings to External Potentials, and Virial-Like Theorems for Electron-Density and One-Matrix Energy-Functional Theories

      • Mel Levy
      Pages 155-172

    11. Self-Interaction Correction

      • John P. Perdew
      Pages 173-205

    12. Some Approaches to Density Functional Theory

      • Eugene S. Kryachko
      Pages 207-228

    13. Exchange-Correlation Energy Functionals in the Density Functional Formalism

      • O. Gunnarsson, R. O. Jones
      Pages 229-243

    14. An Approach to Electron Correlation beyond the Local Spin Density Approximation

      • L. Fritsche, H. Gollisch
      Pages 245-262

    15. Pair Correlation Energies and Local Spin-Density Functionals

      • A. Savin, H. Stoll, H. Preuss
      Pages 263-272

    16. On the Extension of the Statistical Energy Expression to Multi-Determinantal Wave Functions

      • Tom Ziegler
      Pages 273-285

    17. The Weizsacker Term, its Corrections and Virial Partitioning in Density Functional Theory

      • Eduardo V. Ludeña
      Pages 287-301

    18. The Second Order Reduced Density Matrix and the Chemical Bond

      • William L. Luken, John C. Culberson
      Pages 303-321

    19. Characteristic Function Approach to Density Matrix Calculations

      • Metin Demiralp
      Pages 323-332
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Keywords

About this book

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.

Editors and Affiliations

  • Technical University of Denmark, Lyngby, Denmark

    Jens Peder Dahl

  • University of Copenhagen, Copenhagen, Denmark

    John Avery

Bibliographic Information

  • Book Title: Local Density Approximations in Quantum Chemistry and Solid State Physics

  • Editors: Jens Peder Dahl, John Avery

  • DOI: https://doi.org/10.1007/978-1-4899-2142-0

  • Publisher: Springer New York, NY

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media New York 1984

  • Hardcover ISBN: 978-0-306-41667-5Published: 01 June 1984

  • Softcover ISBN: 978-1-4899-2144-4Published: 23 June 2013

  • eBook ISBN: 978-1-4899-2142-0Published: 11 November 2013

  • Edition Number: 1

  • Number of Pages: XV, 851

  • Topics: Physical Chemistry

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