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A Chemist's Guide to Density Functional Theory

Wolfram Koch, Max C. Holthausen

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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.

Categories:

Chemistry

Year:

2001

Edition:

2

Publisher:

Wiley-VCH

Language:

english

Pages:

306

ISBN 10:

3527303723

ISBN 13:

9783527303724

File:

PDF, 3.07 MB