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

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.

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.

Now just beginning to show its years, this is a clear and authoritative guide to the theory and practice of density functional methods - now the clear choice for a wide range of applications especially for organiometallic systems.

This book is an excellent introduction to density functional theory. And it is not difficult to read straight through.

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.

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.

化学者による化学者のための密度汎関数法(DFT)に関するモノグラフです。数式の導出では細かい部分を省略し(必要ならParrの名著を見ればよい)、むしろ式の意味を詳しく解説することで、密度汎関数法の概念を丁寧に説明しています。特に、分子軌道法の考え方だけを学んだ化学者が、密度汎関数法(DFT)を学ぶときに陥りやすい間違いに注意して書かれているようです。後半は、DFT計算による様々な研究のレビューとなっています。密度汎関数法(DFT)をよく知らない化学者がDFT計算をするなら、是非読んでおくことをお勧めします。