Density Matrices and Density Functionals

Chapter 1 A Tribute to A. John Coleman — The “Tame” Mathematician

Chapter 2 Reduced Density Matrices: 1929–1989

Chapter 3 Some Aspects on the Development of the Theory of Reduced Density Matrices and the Representability Problem

Chapter 4 Representability Conditions

Chapter 5 On the Diagonal N-Representability Problem

Chapter 6 Fermion N-Representability Conditions Generated by a Decomposition of the 1-Particle Identity Operator onto Mutually Orthogonal Projection Operators

Chapter 7 The Unitarily Invariant Decomposition of Hermitian Operators

Chapter 8 Building Up N-Electron States with Symplectic Symmetry

Chapter 9 Time Dependent Antisymmetrized Geminal Power Theory using a Coherent State Formulation

Chapter 10 Griffiths Inequalities for Fermion Systems

Chapter 11 Entropy of Reduced Density Matrices

Chapter 12 A Lower Bound to the Ground State Energy of a Boson System with Fermion Source

Chapter 13 Reduced Density Operators, Their Related von Neumann Density Operators, Close Cousins of These, and their Physical Interpretation

Chapter 14 Theory and Practice of the Spin-Adapted Reduced Hamiltonians (SRH)

Chapter 15 Variational Principle with Built-In Pure State N-Representability Conditions. The N-Electron Case

Chapter 16 Wigner Distributions as Representations of the Density Matrix

Chapter 17 Inter-Relationships Between Various Representations of One-Matrices and Related Densities: A Road Map and An Example

Chapter 18 Current Problems in Density Functional Theory

Chapter 19 The Interface Between Reduced Density Matrices and Density Functional Theory

Chapter 20 The Physics Underlying the Langreth-Mehl Scheme for Non-Uniform Systems

Chapter 21 Understanding Energy Differences in Density Functional Theory

Chapter 22 Density Functional Calculations of Molecular Bond Energies

Chapter 23 Non-Local Effects on Atomic and Molecular Correlation Energies Studied with A Gradient-Corrected Density Functional

Chapter 24 An Evaluation of Local Electron Correlation Corrections and Non-Local Exchange Corrections to the Hartree-Fock-Slater Method from Calculations on Bond Energies and Electronic Spectra of Molecular Systems

Chapter 25 Correlation Energy Functionals of One-Matrices and Hartree-Fock Densities

Chapter 26 Some Remarks on Scaling Relations in Density Functional Theory

Chapter 27 Deduction of Semiempirical Mo Methods from Density Functional Theory

Chapter 28 Charge and Spin Densities in Molecular Solids: Local Density Functional Calculations Versus Experiment

Chapter 29 A Functional Of the Two-Particle Density Matrix for the Approximate Calculation of the Electronic Correlation Energy

Chapter 30 Extracules, Intracules, Correlation Holes, Potentials, Coefficients and All That

Chapter 31 The Exact Schrödinger Equation for the Electron Density

Chapter 32 Adiabatic Separation, Broken Symmetries and Geometry Optimization

Chapter 33 Asymptotic Results for Density Matrices and Electron Density in Atoms and Nearly Spherical Molecules

Chapter 34 An Algorithm for Calculating Isoelectronic Changes in Energies, Densities, and One-Matrices

Chapter 35 Atoms and Ions in the Limit of Large Nuclear Charge

Chapter 36 Improved Thomas-Fermi Theory for Atoms

Chapter 37 A Bond Energy from Quantum Mechanics

Chapter 38 Measured Electron Densities and Band Structure Calculations

Chapter 39 X-Ray Orthonormal Orbital Model for Crystallography