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A Chemist's Guide to Density Functional Theory, 2nd Edition [Paperback]

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Item description for A Chemist's Guide to Density Functional Theory, 2nd Edition by 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 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.

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Item Specifications...

Pages   528
Est. Packaging Dimensions:   Length: 0.75" Width: 6.5" Height: 9.5"
Weight:   1.4 lbs.
Binding  Softcover
Release Date   Jul 11, 2001
Publisher   Wiley-VCH
ISBN  3527303723  
ISBN13  9783527303724  

Availability  0 units.

More About Wolfram Koch & Max C. Holthausen

Register your artisan biography and upload your photo! Wolfram Koch currently resides in Frankfurt. Wolfram Koch has an academic affiliation as follows - German Chemical Society GDCh, Varrentrappstr. 40-42, Frankfurt Gesells.

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9Books > Subjects > Science > Mathematics > Pure Mathematics > Functional Analysis

Reviews - What do customers think about A Chemist's Guide to Density Functional Theory, 2nd Edition?

One of the Best books on DFT for Chemists!  Jun 24, 2008
This book presents the Density functional Theory (DFT), for Chemists. It is divided in two parts: (A)The Definition of the Model - where the theory is presented; (B) The Performance of the Model - where the applications are explored. If you are interested in Computational Chemistry and want to learn DFT, then this book is for you.
A Chemist's Guide to Density Functional Theory, 2nd Edition  Aug 24, 2007
This book is an excellent introduction to density functional theory. And it is not difficult to read straight through.
a more practical book for DFT   Jul 5, 2007
Unlike Parr and Yang's Density-Functional Theory of Atoms and Molecules, this book doesn't have many rigorous while lengthy derivations. However, it gives readers a clear clue for DFT ,and most importantly, a way to appreciate this theory as a chemist. I think this book is a perfect complement for Parr and Yang's book.
DFT for Physicists Also!  Aug 1, 2006
From a physicist's point of view this book is very clear at explaining Density Functional Theory (DFT). The authors use many chemical examples, but still can be applied to physics. Many physics books on DFT assume the reader knows most of the material so skips many important details that can leave the reader confused. Surprisingly, these chemists spend entire chapters on just about every piece of DFT. They even give many examples, using the Hydrogen molecule as an example quite a few times.

This book is fairly recent, published in 2001. It talks about many DFT codes used today and important functionals such as B3LYP. The book is a little relaxed on the math, so if you are wanting to see some of the detailed math I suggest "Density-Functional Theory of Atoms and Molecules" by Parr & Yang as a good companion book.
DFT for chemists!  Feb 4, 2003
Computational and Theoretical chemists concerned with the applications of canonical quantum chemistry (molecular orbital) methods to chemically interesting problems know too well how (computationally) demanding is going beyond the Hartree-Fock (HF) approximation by employing the so called post-HF methods. Hence, very often they must resort on using Density Functional Theory (DFT). Here, however, they need to confront themselves with the terminology invented by their physics collegues: Kohn-Sham orbitals, Fermi hole, local and non-local spin-density functionals, generalized gradient approximation, pseudopotentials, and so forth. Any terminology is associated to a certain model of thought, which requires lot of efforts to be fully comprehended.
The book of Koch and Holthausen represents a praiseworthy attempt of presenting the basic concepts of DFT to research chemists. This 300-pages book is organized in two parts and it contains 13 chapters. Part A is concerned with the definition of the (DFT) model, while Part B discusses the performance of the model in dealing with molecular structures, vibrational frequencies, thermochemical, electrical and magnetic properties, H-bonds, and chemical reactivity. A rich bibliography is appended at the end of the book. Clearly written and logically organized, this book can be considered "THE Chemists's Guide to DFT" and it deserves five stars.

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