A Chemist s Guide to Density Functional Theory 2nd Edition by Wolfram Koch, Max Holthausen ISBN 9783527304226 3527304223

A Chemist s Guide to Density Functional Theory 2nd Edition by Wolfram Koch, Max C. Holthausen  – Ebook PDF Instant Download/Delivery:  9783527304226, 3527304223 
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Product details: 

ISBN 10:  3527304223 

ISBN 13: 9783527304226

Author:  Wolfram Koch, Max C. Holthausen 

“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 Rague 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.

Table of 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

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Wolfram Koch,Max Holthausen,A Chemist s Guide,Density Functional Theory