A chemist's guide to density functional theory

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Wiley-VCH, Apr 13, 2000 - Science - 294 pages
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Density functional theory (DFT) is a shooting star among quantum chemical techniques and has developed into a major player in the computational chemistry arena within only a decade. In particular, its excellent 'price/performance' ratio has stimulated an ever-growing number of DFT applications in almost all fields of chemistry. However, many use DFT programs as black-box tools without having a quantum theoretical background or a concise knowledge about the strengths and weaknesses of this approach. This text is designed to bridge that gap and to guide the non-expert user through the minefield arising from an uncritical use of DFT methods. "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particulary 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

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This is a wonderful book to whomever would like to start and to understand DFT at an introductory as well as at a deeper level. I guess, once you understand the first 7 chapters, your knowledge will be sufficient enough to tackle any advanced topics of DFT and gives you enormous confidence on DFT. Of course, book is more towards molecules (what all you need to know while running a Gaussian, ADF, DMol, Turbomole etc. package). So, other books should be consulted, if your interest is to perform solid-state DFT calculations. 

Contents

Preface VD
1
Electron Density and Hole Functions
19
Early Attempts
29
Copyright

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