Density functional theory : an approach to the quantum many-body problem /

Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functional...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autores principales: Dreizler, Reiner M. (Autor), Gross, Eberhard K. U. (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Berlin, Heidelberg : Springer Berlin Heidelberg, 1990.
Temas:
Physics.
Chemistry.
Quantum theory.
Physics
Chemistry
Quantum Theory
Physique.
Chimie.
Théorie quantique.
physics.
chemistry.
Quantum theory
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 1. Introduction
  • 2. Basic Formalism for Stationary Non-Relativistic Systems
  • 2.1 The Hohenberg-Kohn Theorem
  • 2.2 Degenerate Groundstates
  • 2.3 v-Representability and Related Questions
  • 2.4 Fractional Particle Number, Chemical Potential, and Derivative Discontinuities
  • 3. Extensions
  • 3.1 Spin-Polarised Systems
  • 3.2 Finite Temperature Ensembles
  • 3.3 Multicomponent Systems
  • 3.4 Hartree-Fock Limit
  • 3.5 Excited States
  • 3.6 Density Matrix Functionals
  • 3.7 Momentum Space
  • 3.8 Bose Systems
  • 3.9 Superconducting Systems
  • 4. The Kohn-Sham Scheme
  • 4.1 The Basic Kohn-Sham Equations
  • 4.2 Degenerate Kohn-Sham Groundstates and the Question of v-Representability
  • 4.3 Spin-Polarised Systems
  • 4.4 Fractional Occupation, Janak's Theorem, and the Slater Transition State
  • 4.5 Excited States: The Kohn-Sham Scheme for Ensembles
  • 4.6 Schrödinger Equation for the Square Root of the Groundstate Density
  • 4.7 Hellmann-Feynman, Virial, and Scaling Properties of Density Functionals
  • 4.8 Single-Particle Equations for Superconductors: A Generalized Bogoliubov-deGennes Scheme
  • 5. Explicit Functionals I: Kinetic and Exchange Energy Functionals Derived from the One-Particle Density Matrix
  • 5.1 Density-Gradient Expansions from Semiclassical Expansions: A Survey
  • 5.2 The Kirzhnits Method
  • 5.3 The Wigner-Kirkwood Approach and Partial Resummation of the Gradient Expansion
  • 5.4 Empirical Convergence Studies of the Gradient Expansion
  • 5.5 Original von Weizsäcker Functional Versus Gradient Expansion
  • 5.6 Padé Approximants and Other Parametrisations
  • 5.7 Phase-Space Approach Based on Local Thermodynamics
  • 5.8 The Classical Density Functional Models of Thomas, Fermi, Dirac, and von Weizsäcker
  • 6. Many-Body Perturbation Theory
  • 6.1 Diagrammatic Approach to the Inhomogeneous Electron Gas
  • 6.2 The Exchange-Correlation Functional Expressed in Terms of the Irreducible Self-Energy
  • 6.3 The Band Gap in Insulators and Semiconductors
  • 6.4 The Fermi Surface in Metals
  • 6.5 The Homogeneous Electron Gas
  • 7. Explicit Functionals II: The Local Density Approximation and Beyond
  • 7.1 The Local Density Approximation
  • 7.2 Discussion of the Local Density Approximation
  • 7.3 Nonlocal Density Schemes
  • 7.4 Self-Interaction Corrections
  • 7.5 Wave Vector Analysis
  • 7.6 Gradient Corrections
  • 7.7 Kohn-Sham Results for Atoms and Molecules
  • 8. Density Functional Theory of Relativistic Systems
  • 8.1 Introduction
  • 8.2 Existence Theorems
  • 8.3 Explicit Functionals I: The Relativistic Kirzhnits Expansion
  • 8.4 The Homogeneous Relativistic Electron Gas
  • 8.5 Explicit Functionals II: The Local Density Approximation
  • 8.6 Remarks and Applications
  • A. Definition of Density Matrices, Green's Functions, and Correlation Functions
  • B. Compilation of Literature on Atomic and Molecular Kohn-Sham Results
  • References.

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