2. Edition - July 2001
81.90 Euro
2001. XIII, 300 Pages, Softcover
22 Fig., 58 Tab. 
- Textbook -
ISBN-10: 3-527-30372-3
ISBN-13: 978-3-527-30372-4 - Wiley-VCH, Weinheim








Short description
"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!"

Paul von Ragué Schleyer

From the contents
PART A: 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
PART B: 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