Density Matrices and Density Functionals: Proceedings of the A. John Coleman Symposium

Front Matter....Pages i-xvii
A Tribute to A. John Coleman — The “Tame” Mathematician....Pages 1-4
Reduced Density Matrices: 1929–1989....Pages 5-20
Some Aspects on the Development of the Theory of Reduced Density Matrices and the Representability Problem....Pages 21-49
Representability Conditions....Pages 51-75
On the Diagonal N-Representability Problem....Pages 77-87
Fermion N-Representability Conditions Generated by a Decomposition of the 1-Particle Identity Operator onto Mutually Orthogonal Projection Operators....Pages 89-113
The Unitarily Invariant Decomposition of Hermitian Operators....Pages 115-139
Building Up N-Electron States with Symplectic Symmetry....Pages 141-165
Time Dependent Antisymmetrized Geminal Power Theory using a Coherent State Formulation....Pages 167-191
Griffiths Inequalities for Fermion Systems....Pages 193-212
Entropy of Reduced Density Matrices....Pages 213-229
A Lower Bound to the Ground State Energy of a Boson System with Fermion Source....Pages 231-248
Reduced Density Operators, Their Related von Neumann Density Operators, Close Cousins of These, and their Physical Interpretation....Pages 249-274
Theory and Practice of the Spin-Adapted Reduced Hamiltonians (SRH)....Pages 275-288
Variational Principle with Built-In Pure State N-Representability Conditions. The N-Electron Case....Pages 289-304
Wigner Distributions as Representations of the Density Matrix....Pages 305-325
Inter-Relationships Between Various Representations of One-Matrices and Related Densities: A Road Map and An Example....Pages 327-337
Current Problems in Density Functional Theory....Pages 339-357
The Interface Between Reduced Density Matrices and Density Functional Theory....Pages 359-373
The Physics Underlying the Langreth-Mehl Scheme for Non-Uniform Systems....Pages 375-390
Understanding Energy Differences in Density Functional Theory....Pages 391-441
Density Functional Calculations of Molecular Bond Energies....Pages 443-455
Non-Local Effects on Atomic and Molecular Correlation Energies Studied with A Gradient-Corrected Density Functional....Pages 457-465
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....Pages 467-477
Correlation Energy Functionals of One-Matrices and Hartree-Fock Densities....Pages 479-498
Some Remarks on Scaling Relations in Density Functional Theory....Pages 499-506
Deduction of Semiempirical Mo Methods from Density Functional Theory....Pages 507-516
Charge and Spin Densities in Molecular Solids: Local Density Functional Calculations Versus Experiment....Pages 517-544
A Functional Of the Two-Particle Density Matrix for the Approximate Calculation of the Electronic Correlation Energy....Pages 545-552
Extracules, Intracules, Correlation Holes, Potentials, Coefficients and All That....Pages 553-581
The Exact Schrödinger Equation for the Electron Density....Pages 583-596
Adiabatic Separation, Broken Symmetries and Geometry Optimization....Pages 597-611
Asymptotic Results for Density Matrices and Electron Density in Atoms and Nearly Spherical Molecules....Pages 613-627
An Algorithm for Calculating Isoelectronic Changes in Energies, Densities, and One-Matrices....Pages 629-641
Atoms and Ions in the Limit of Large Nuclear Charge....Pages 643-662
Improved Thomas-Fermi Theory for Atoms....Pages 663-676
A Bond Energy from Quantum Mechanics....Pages 677-692
Measured Electron Densities and Band Structure Calculations....Pages 693-705
X-Ray Orthonormal Orbital Model for Crystallography....Pages 707-716
Back Matter....Pages 717-722