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Energy Density Functional Theory of Many-Electron Systems

Bibliographic Details
Main Authors: Kryachko, Eugene S., Ludeña, Eduardo V. (Author)
Format: eBook
Language:English
Published: Dordrecht Springer Netherlands 1990, 1990
Edition:1st ed. 1990
Series:Understanding Chemical Reactivity
Subjects:
Atoms
Physical Chemistry
Atomic, Molecular And Chemical Physics
Condensed Matter Physics
Condensed Matter
Molecules
Online Access:
Collection: Springer Book Archives -2004 - Collection details see MPG.ReNa
Table of Contents:
  • 4. An Introduction to density functional theory from the perspective of the independent-particle model and its corrections
  • 4.0. Preamble
  • 4.1. The Hartree-Fock variational approach
  • 4.2. The exact level
  • 4.3. The kinetic energy term
  • 4.4. The N-representability problem for D2 and ?
  • 5. The Thomas-Fermi energy density functional and its generalization
  • 5.1. Formulation of the Thomas-Fermi model for atoms and ions
  • 5.2. Leading quantum corrections to the Thomas-Fermi atom
  • 5.3. Post Thomas-Fermi-Dirac-von Weizsaker developments in density functional theory
  • 5.4. Molecular structure and molecular interactions from the perspective of the Thomas- Fermi theory and its extensions
  • 6. Foundations of density functional theory
  • 6.0. Preamble
  • 6.1. Correspondence between ground-state one-electron densities and external potentials
  • 6.2.v-representability of one-electron densities
  • 6.3 N-representability of one-electron densities
  • Problems
  • 6.4. The second Hohenberg-Kohn theorem
  • 6.5. Universal functionals for non-v-representable one-electron densities
  • 6.6. Approximate method for the determination of universal functional
  • 6.7. A universal functional of the reduced first-order density operator
  • 7. A rigorous formulation of the variational principle in density functional theory
  • 7.1. Introductory remarks
  • 7.2. Explicit construction of the energy density functional
  • 7.3 Reformulation of the Hohenberg-Kohn theorems
  • 7.4. The spin-density functional formalism
  • 7.5. Density functional theory for excited states
  • 7.6 The non-adiabatic energy density functional theory
  • 7.7. The concept of fractional occupation numbers in density functional theory
  • 7.8. N-representability of experimentally determined densities
  • 7.9. The inverse problem in density functional theory
  • 8. The self-consistent field concept in density functional theory
  • 8.1. Introductory comments
  • 8.2. The Slater-Kohn-Sham ansatz. Self-consistent field version of exchange-only density functional theory
  • 8.3. The inverse problem in the Slater-Kohn-Sham ansatz
  • 8.4 The Kohn-Sham ansatz
  • 9. Synopsis and future trends
  • 9.1 Density functional theory: overview and interfaces
  • Theory of nuclear structure
  • 9.2 Concluding remarks
  • 1. Energy density functional theory: historical and bibliographic sketch
  • 1.1. The Thomas-Fermi theory and its sequels
  • 1.2. One-electron equations
  • 1.3. Bibliographic sketch Monographies and books
  • 2. Many-electron wavefunctions, density matrices, reduced density matrices and variational principles
  • 2.1. Pure states and emsembles in quantum mechanics
  • 2.2. Reduced density matrices
  • 2.3. Spin structure of wavefunctions and reduced density matrices
  • 2.4. Variational principle in the Schrödinger picture of quantum chemistry
  • 3. The one-electron density
  • 3.1. The meaning of the one-electron density
  • 3.2. The one-electron density and molecular structure
  • 3.3. Charge distributions and atomic charges
  • 3.4. Quantum mechanics of an atomic fragment
  • 3.5. Molecular structure and its relation to topologic properties of one-electron densities
  • 3.5.b. Catastrophe points and their relation to the change in molecular structure

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