Density Functional Theory

1. Front Matter

   Pages i-xiv

   PDF

2. Fundamental Aspects and Approximate Functionals

   1. Front Matter

      Pages 1-1

      PDF

   2. General Reviews

      1. Overview of Density Functional Theory

         • W. Kohn

         Pages 3-10

      2. Coordinate Scaling Requirements for Approximating Exchange and Correlation

         • Mel Levy

         Pages 11-31

      3. Energy Functionals: Gradient Expansions and Beyond

         • D. J. W. Geldart

         Pages 33-49

      4. Density Gradient Expansion of the Electronic Exchange-Correlation Energy, and its Generalization

         • John P. Perdew

         Pages 51-64

      5. Density Functional Aspects of Relativistic Field Theories

         • E. Engel, H. Müller, C. Speicher, R. M. Dreizler

         Pages 65-118

      6. Excited States and Electron-Atom Scattering

         • L. Fritsche

         Pages 119-147

      7. Density Functional Theory of Time-Dependent Systems

         • E. K. U. Gross, C. A. Ullrich, U. J. Gossmann

         Pages 149-171

   3. Special Topics

      1. Density Functional Formalism in Relativistic Nuclear Mean Field Theory

         • M. Centelles

         Pages 173-189

      2. Recent Developments in Kohn-Sham Theory for Orbital-Dependent Exchange-Correlation Energy Functionals

         • Joseph B. Krieger, Yan Li, Gerald J. Iafrate

         Pages 191-216

      3. Physical Interpretation of Electron Correlation in the Local-Density Approximation

         • Viraht Sahni

         Pages 217-233

3. Atoms, Molecules and Clusters

   1. Front Matter

      Pages 235-235

      PDF

   2. General Reviews

      1. Topology of Electron Density and Open Quantum Systems

         • Richard F. W. Bader

         Pages 237-272

      2. Molecules and Molecular Dynamics

         • R. O. Jones

         Pages 273-297

      3. Applications of Density Functional Theory in Chemistry

         • N. H. March

         Pages 299-322

      4. Simple Views of Metallic Clusters

         • John P. Perdew

         Pages 323-338

   3. Special Topics

      1. Charge Sensitivity Analysis as Diagnostic Tool for Predicting Trends in Chemical Reactivity

         • Roman F. Nalewajski

         Pages 339-389

4. Solids: Bulk and Surface Properties

   1. Front Matter

      Pages 391-391

      PDF

   2. General Reviews

      1. Metallic Surfaces and Density Functional Theory

         • John F. Dobson

         Pages 393-430

The first Nato Advanced Studies Institute entirely devoted to density functional theory was held in Portugal in September 1983. The proceedings of this School, publis­ hed in early 1985, is still used as a standard reference covering the basic development of the theory and applications in atomic, molecular, solid state and nuclear physics. Ho­ wever, astonishing progress has been achieved in the intervening years: The foundations of the theory have been extended to cover excited states and time dependent problems more fully, density functional theory of classical liquids and superconducting systems has been addressed and extensions to relativistic, that is, field theoretical systems, as well as a more thorough discussion of magnetic field problems have been presented. In addition, new functionals have been devised, for instance under the heading of ge­ neralised gradient expansions, and the number of applications in the traditional fields has steadily increased, in particular in chemistry. Applications in new fields, as for instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additional impetus to the field of density functional theory.

• chemistry
• cluster
• dynamics
• nuclear physics

• Institute for Theoretical Physics, Julius Maximilian University, Würzburg, Germany

  Eberhard K. U. Gross

• Institute for Theoretical Physics, Johann Wolfgang Goethe University, Frankfurt am Main, Germany

  Reiner M. Dreizler

Policies and ethics