"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 Ragu Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practitioners who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests.
It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.
Foreword.Preface.Preface to the Second Edition.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.Bibliography.Index.
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- ID: 9783527303724
2nd Revised edition
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