[.ca] A Chemist's Guide to Density Functional Theory (ISBN 3527303723)

DFT for chemists!:
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.