Density Functional Theory

✍ Scribed by W. Kohn (auth.), Eberhard K. U. Gross, Reiner M. Dreizler (eds.)

• Publisher: Springer US
• Year: 1995
• Tongue: English
• Leaves: 674
• Series: NATO ASI Series 337
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Front Matter....Pages i-xiv
Front Matter....Pages 1-1
Overview of Density Functional Theory....Pages 3-10
Coordinate Scaling Requirements for Approximating Exchange and Correlation....Pages 11-31
Energy Functionals: Gradient Expansions and Beyond....Pages 33-49
Density Gradient Expansion of the Electronic Exchange-Correlation Energy, and its Generalization....Pages 51-64
Density Functional Aspects of Relativistic Field Theories....Pages 65-118
Excited States and Electron-Atom Scattering....Pages 119-147
Density Functional Theory of Time-Dependent Systems....Pages 149-171
Density Functional Formalism in Relativistic Nuclear Mean Field Theory....Pages 173-189
Recent Developments in Kohn-Sham Theory for Orbital-Dependent Exchange-Correlation Energy Functionals....Pages 191-216
Physical Interpretation of Electron Correlation in the Local-Density Approximation....Pages 217-233
Front Matter....Pages 235-235
Topology of Electron Density and Open Quantum Systems....Pages 237-272
Molecules and Molecular Dynamics....Pages 273-297
Applications of Density Functional Theory in Chemistry....Pages 299-322
Simple Views of Metallic Clusters....Pages 323-338
Charge Sensitivity Analysis as Diagnostic Tool for Predicting Trends in Chemical Reactivity....Pages 339-389
Front Matter....Pages 391-391
Metallic Surfaces and Density Functional Theory....Pages 393-430
Density Functional Theory of the Superconducting State....Pages 431-460
Fluctuations in Density Functional Theory: Random Metallic Alloys and Itinerant Paramagnets....Pages 461-484
Current Density Functional Theory and Orbital Magnetism....Pages 485-511
Valence Density Functionals....Pages 513-523
Front Matter....Pages 391-391
Local Density Functional and Strong On-Site Correlations: The Electronic Structure of La 2 CuO 4 ....Pages 525-548
Mixed-Basis Scheme for DFT Calculations....Pages 549-558
Energetics of Solid Surfaces: Clusters and Anticlusters, Generalized Liquid-Drop Model, Energy Density, Stress Field, and Rigorous Theorems....Pages 559-577
Front Matter....Pages 579-579
Inhomogeneous Fluids and the Freezing Transition....Pages 581-623
Density Functional Methods for Plasmas and Liquid Metals....Pages 625-650
Density Functional Approach to Vortex Matter....Pages 651-661
Back Matter....Pages 663-676

✦ Subjects

Atomic, Molecular, Optical and Plasma Physics;Nuclear Physics, Heavy Ions, Hadrons;Classical Continuum Physics;Solid State Physics;Spectroscopy and Microscopy;Condensed Matter Physics