Local Density Approximations in Quantum Chemistry and Solid State Physics
Kluwer Academic/Plenum Publishers (Verlag)
978-0-306-41667-5 (ISBN)
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Fundamental Theory.- Density Functional Theory and Local Potential Approximations from Momentum Space Considerations.- Aspects of Density Functional Theory.- On the Calculation of Potentials from Densities.- The Chemical Potential for Interacting Fermions in a Harmonic Potential.- Density, Total Energy and Chemical Potential of Atomic Ions and some Molecules.- Some Aspects of the Role of Single-Particle Density in Chemistry.- The Mechanics of and an Equation for the Electronic Charge Density.- The Qualitative Theory of the Current Density in Molecules.- The Constrained Search Approach, Mappings to External Potentials, and Virial-Like Theorems for Electron-Density and One-Matrix Energy-Functional Theories.- Self-Interaction Correction.- Some Approaches to Density Functional Theory.- Exchange-Correlation Energy Functionals in the Density Functional Formalism.- An Approach to Electron Correlation beyond the Local Spin Density Approximation.- Pair Correlation Energies and Local Spin-Density Functionals.- On the Extension of the Statistical Energy Expression to Multi-Determinantal Wave Functions.- The Weizsacker Term, its Corrections and Virial Partitioning in Density Functional Theory.- The Second Order Reduced Density Matrix and the Chemimal Bond.- Characteristic Function Approach to Density Matrix Calculations.- On the Systematic Assessment of Correlation Effects in Local Density Models.- Relativistic Density Functional Theory.- A Phase Space Approach to Energy Densities in Position Space.- Applications.- Application of the Hartree-Fock-Slater Method in Photoelectron Spectroscopy.- SCF-X?-SW Cluster Molecular-Orbital Models of Catalysts, Alloys, Magnetic Materials, and Superconductors.- Some Applications of the Density-Functional Formalism to Chemisorption.- Density Functional Calculations for Atomic Clusters.- Cohesive Energy, Spectroscopic, and Magnetic Properties of Small Clusters.- Calculations of Hyperfine Interactions in Transition Metal Compounds in the Local Density Approximation.- Local Density Approach to Surfaces and Adsorbed Layers.- Electron Densities in Solid Compounds.- Local Density Approximations for Relativistic Exchange Energies.- Relativistic Multiple Scattering X? Calculations.- Dirac Scattered Wave Calculations.- Theoretical Valence Charge Densities for Graphite, Diamond and LiC6.- Dependence of the Self-Consistent One-Electron Density of Anisotropic Semiconductors on Local Density Approximations.- ?-Ray Bragg and Compton Scattering Experiments Used as Tests of the Validity of the Local Density Approximation.- Multipole Expansion as an Alternative Representation of Charge Density.- Measured Electron Density Distributions in Crystals as a Basis for Band Structure Calculations.- Observation of Electron Distributions on Outermost Layers of Solid Surfaces by Penning Ionization Electron Spectroscopy.- Observations of Local Electron Distributions in Molecular Orbitals.- Accurate Hellmann-Feynman Force Method for the Study of the First and Second Derivatives of Potential Energy Hypersurface.- The Calculation of Spectroscopic Data by the SCC-X? Method.- On Correlated One-Electron Energies in the HFS and HFG Schemes.- On the Atomic Wavefunctions Generated by the Hartree-Fock-Slater Method X?HF and the Modified Hartree-Fock-Slater Method ?aHF which Includes Self Interaction Explicitly.- Ab-Initio Calculations Incorporating Desirable Options for Large Molecules and Solids: a Competitive Completely General Alternative to Local Density Methods for Many Systems.
Erscheint lt. Verlag | 1.6.1984 |
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Zusatzinfo | XV, 851 p. |
Verlagsort | New York |
Sprache | englisch |
Gewicht | 1680 g |
Themenwelt | Naturwissenschaften ► Chemie ► Physikalische Chemie |
ISBN-10 | 0-306-41667-0 / 0306416670 |
ISBN-13 | 978-0-306-41667-5 / 9780306416675 |
Zustand | Neuware |
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