Density Functional Theory

ISBN-13: 9781475799774 / Angielski / Miękka / 2013 / 676 str.

Eberhard K. U. Gross;Reiner M. Dreizler

Opis

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.

Spis treści

Overview of Density Functional Theory.- Coordinate Scaling Requirements for Approximating Exchange and Correlation.- Energy Functionals: Gradient Expansions and Beyond.- Density Gradient Expansion of the Electronic Exchange-Correlation Energy, and its Generalization.- Density Functional Aspects of Relativistic Field Theories.- Excited States and Electron-Atom Scattering.- Density Functional Theory of Time-Dependent Systems.- Density Functional Formalism in Relativistic Nuclear Mean Field Theory.- Recent Developments in Kohn-Sham Theory for Orbital Dependent Exchange-Correlation Energy Functionals.- Physical Interpretation of Electron Correlation in the Local-Density Approximation.- Topology of Electron Density and Open Quantum Systems.- Molecules and Molecular Dynamics.- Applications of Density Functional Theory in Chemistry.- Simple Views of Metallic Clusters.- Charge Sensitivity Analysis as Diagnostic Tool for Predicting Trends in Chemical Reactivity.- Metallic Surfaces and Density Functional Theory.- Density Functional Theory of the Superconducting State.- Fluctuations in Density Functional Theory: Random Metallic Alloys and Itinerant Paramagnets.- Current Density Functional Theory and Orbital Magnetism.- Valence Density Functionals.- Local Density Functional and Strong On-Site Correlations: The Electronic Structure of La2CuO4.- Mixed-Basis Scheme for DFT Calculations.- Energetics of Solid Surfaces: Clusters and Anticlusters, Generalized Liquid-Drop Model, Energy Density, Stress Field, and Rigorous Theorems.- Inhomogeneous Fluids and the Freezing Transition.- Density Functional Methods for Plasmas and Liquid Metals.- Density Functional Approach to Vortex Matter.- Participants.