A Chemist's Guide to Density Functional Theory: An Introduction

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 Ragué Schleyer

..."Wolfram Koch und Max Holthausen schafften es meisterlich, sowohl ein Lehrwerk f]r Anfdnger als auch ein einfaches Nachschlagewerk f]r Experten auf dem Gebiet der Dichtefunktionaltheorie-Methoden zu konzipieren. Dies wurde mvglich durch die Aufteilung des Buches in zwei gro_e Teile: Theorie und Praxis. Wdhrend die Theorie sich in verstdndlicher Weise auf das Nvtigste beschrdnkt, werden im Praxisteil nahezu alle ]blichen quantenchemischen Fragestellungen eingehend besprochen ? und dies exemplarisch anhand aufbereiteter Originalvervffentlichungen." wissenschaft-online