TY - BOOK AU - Koch,Wolfram AU - Holthausen,Max C. TI - A chemist's guide to density functional theory SN - 3527303723 U1 - 541.28 PY - 2000/// CY - Weinheim, Chichester PB - Wiley-VCH KW - Density functionals KW - Quantum chemistry KW - Electronic structure KW - Mathematics N1 - Previous ed.: 2000; Includes bibliographical references and index; Elementary Quantum Chemistry -- ; The Schrodinger Equation -- ; The Variational Principle -- ; The Hartree-Fock Approximation -- ; The Restricted and Unrestricted Hartree-Fock Models -- ; Electron Correlation -- ; Electron Density and Hole Functions -- ; The Electron Density -- ; The Pair Density -- ; Fermi and Coulomb Holes -- ; The Fermi Hole -- ; The Coulomb Hole -- ; The Electron Density as Basic Variable: Early Attempts -- ; Does it Make Sense? -- ; The Thomas-Fermi Model -- ; Slater's Approximation of Hartree-Fock Exchange -- ; The Hohenberg-Kohn Theorems -- ; The First Hohenberg-Kohn Theorem: Proof of Existence -- ; The Second Hohenberg-Kohn Theorem: Variational Principle -- ; The Constrained-Search Approach -- ; Do We Know the Ground State Wave Function in Density ; Functional Theory? -- ; The Kohn-Sham Approach -- ; Orbitals and the Non-Interacting Reference System -- ; Orbitals and the Non-Interacting Reference System -- ; The Kohn-Sham Equations -- ; The Kohn-Sham Potential is Local -- ; The Exchange-Correlation Energy in the Kohn-Sham and ; Hartree-Fock Schemes -- ; Do the Kohn-Sham Orbitals Mean Anything? -- ; Is the Kohn-Sham Approach a Single Determinant Method? -- ; The Unrestricted Kohn-Sham Formalism -- ; On Degeneracy, Ensembles and other Oddities -- ; Excited States and the Multiplet Problem -- ; The Quest for Approximate Exchange-Correlation Functionals -- ; Is There a Systematic Strategy? -- ; The Adiabatic Connection -- ; From Holes to Functionals -- ; The Local Density and Local Spin-Density Approximations -- ; The Generalized Gradient Approximation -- ; Hybrid Functionals -- ; Self-Interaction. ER -