A Chemist's Guide to Density Functional Theory. 2nd Edition

  • ID: 2182984
  • Book
  • 313 Pages
  • John Wiley and Sons Ltd
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"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

"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 practioneers 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.

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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
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Wolfram Koch
Max C. Holthausen
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