Local Density Approximations in Quantum Chemistry and Solid State Physics

Front Matter....Pages i-xiii
Front Matter....Pages xv-xv
Density Functional Theory and Local Potential Approximations from Momentum Space Considerations....Pages 1-19
Aspects of Density Functional Theory....Pages 21-31
On the Calculation of Potentials from Densities....Pages 33-42
The Chemical Potential for Interacting Fermions in a Harmonic Potential....Pages 43-52
Density, Total Energy and Chemical Potential of Atomic Ions and some Molecules....Pages 53-74
Some Aspects of the Role of Single-Particle Density in Chemistry....Pages 75-127
The Mechanics of and an Equation for the Electronic Charge Density....Pages 129-144
The Qualitative Theory of the Current Density in Molecules....Pages 145-153
The Constrained Search Approach, Mappings to External Potentials, and Virial-Like Theorems for Electron-Density and One-Matrix Energy-Functional Theories....Pages 155-172
Self-Interaction Correction....Pages 173-205
Some Approaches to Density Functional Theory....Pages 207-228
Exchange-Correlation Energy Functionals in the Density Functional Formalism....Pages 229-243
An Approach to Electron Correlation beyond the Local Spin Density Approximation....Pages 245-262
Pair Correlation Energies and Local Spin-Density Functionals....Pages 263-272
On the Extension of the Statistical Energy Expression to Multi-Determinantal Wave Functions....Pages 273-285
The Weizsacker Term, its Corrections and Virial Partitioning in Density Functional Theory....Pages 287-301
The Second Order Reduced Density Matrix and the Chemical Bond....Pages 303-321
Characteristic Function Approach to Density Matrix Calculations....Pages 323-332
On the Systematic Assessment of Correlation Effects in Local Density Models....Pages 333-352
Relativistic Density Functional Theory....Pages 353-379
Front Matter....Pages xv-xv
A Phase Space Approach to Energy Densities in Position Space....Pages 381-412
Front Matter....Pages 413-413
Application of the Hartree-Fock-Slater Method in Photoelectron Spectroscopy....Pages 415-485
SCF-Xα-SW Cluster Molecular-Orbital Models of Catalysts, Alloys, Magnetic Materials, and Superconductors....Pages 487-514
Some Applications of the Density-Functional Formalism to Chemisorption....Pages 515-530
Density Functional Calculations for Atomic Clusters....Pages 531-558
Cohesive Energy, Spectroscopic, and Magnetic Properties of Small Clusters....Pages 559-572
Calculations of Hyperfine Interactions in Transition Metal Compounds in the Local Density Approximation....Pages 573-591
Local Density Approach to Surfaces and Adsorbed Layers....Pages 593-603
Electron Densities in Solid Compounds....Pages 605-616
Local Density Approximations for Relativistic Exchange Energies....Pages 617-633
Relativistic Multiple Scattering Xα Calculations....Pages 635-642
Dirac Scattered Wave Calculations....Pages 643-664
Theoretical Valence Charge Densities for Graphite, Diamond, and LiC 6 ....Pages 665-672
Dependence of the Self-Consistent One-Electron Density of Anisotropic Semiconductors on Local Density Approximations....Pages 673-678
γ-Ray Bragg and Compton Scattering Experiments Used as Tests of the Validity of the Local Density Approximation....Pages 679-712
Multipole Expansion as an Alternative Representation of Charge Density....Pages 713-732
Measured Electron Density Distributions in Crystals as a Basis for Band Structure Calculations....Pages 733-750
Observation of Electron Distributions on Outermost Layers of Solid Surfaces by Penning Ionization Electron Spectroscopy....Pages 751-760
Observations of Local Electron Distributions in Molecular Orbitals....Pages 761-770
Accurate Hellmann-Feynman Force Method for the Study of the First and Second Derivatives of Potential Energy Hypersurface....Pages 771-783
Front Matter....Pages 413-413
The Calculation of Spectroscopic Data by the SCC-Xα Method....Pages 785-794
On Correlated One-Electron Energies in the HFS and HFG Schemes....Pages 795-803
On the Atomic Wavefunctions Generated by the Hartree-Fock-Slater Method Xα HF and the Modified Hartree-Fock-Slater Method Ξa HF which Includes Self Interaction Explicitly....Pages 805-814
Ab-Initio Calculations Incorporating Desirable Options for Large Molecules and Solids: a Competitive Completely General Alternative to Local Density Methods for Many Systems....Pages 815-832
Back Matter....Pages 833-851