Table of contents for A chemist's guide to density functional theory / Wolfram Koch, Max C. Holthausen.


Bibliographic record and links to related information available from the Library of Congress catalog


Information from electronic data provided by the publisher. May be incomplete or contain other coding.


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Foreword.
Preface.
Preface to the Second Edition.
THE DEFINITION OF THE MODEL.
Elementary Quantum Chemistry.
Electron Density and Hole Functions.
The Electron Density as Basic Variable: Early Attempts.
The Hohenberg-Kohn Theorems.
The Kohn-Sham Approach.
The Quest for Approximate Exchange-Correlation Functionals.
The Basic Machinery of Density Functional Programs.
THE PERFORMANCE OF THE MODEL.
Molecular Structures and Vibrational Frequencies.
Relative Energies and Thermochemistry.
Electric Properties.
Magnetic Properties.
Hydrogen Bonds and Weakly Bound Systems.
Chemical Reactivity: Exploration of Potential Energy Surfaces.
Bibliography.
Index. 


Library of Congress subject headings for this publication: Density functionals, Electronic structure, Quantum chemistry Mathematics