A Chemist′s Guide to Density Functional Theory: An Introduction and Practical Guide to DFT Calculations - Hardcover

Koch, Wolfram; Holthausen, Max C.

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9783527299188: A Chemist′s Guide to Density Functional Theory: An Introduction and Practical Guide to DFT Calculations

Hardcover

ISBN 10: 3527299181 ISBN 13: 9783527299188

Publisher: Wiley VCH, 2000

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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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Review:

"Throughout the convenient subject index and table of contents is also serves as a reference book. In view of the enormous and still growing popularity of DFT in chemistry, I expect that this book will soon be read and used by a large part of the both theoretical and (theoretically oriented) experimental chemists." -- Angewandte Chemie, 17th April 2001

About the Author:

Wolfram Koch studied chemistry at the Technical University of Darmstadt, Germany and the Technical University of Berlin, Germany, where he obtained his PhD in computational organic chemistry. He then moved to the Center for Computational Chemistry of the IBM Almaden Research Center in San Jose, California, USA. After this he joined the Institute of Supercomputing and Applied Mathematics at IBM Germany′s Scientific Center in Heidelberg as a Senior Scientist. In 1992 Koch was appointed Professor of Theoretical Organic Chemistry at TU Berlin. In 1998 he left academia to become a department head at Gesellschaft Deutscher Chemiker. Since November 2002 he is the Executive Director of GDCh.

Max Holthausen studied chemistry at the Georg August University in G�ttingen, Germany, and obtained his PhD degree at the Technical University of Berlin with Prof. Koch. As a postdoctoral fellow, he first stayed at Emory University, Atlanta, USA with Prof. Morokuma, then at University of Zurich, Switzerland with Prof. Thiel. He then joined Goethe University in Frankfurt, Germany, where he currently is Professor of Computational Chemistry at the Institute of Inorganic Chemistry.

Frank Neese studied biology at the University of Konstanz, Germany, where he also obtained his PhD degree. After a postdoctoral stay at Stanford University, USA, he returned to University of Konstanz for his habilitation. He first became Group Leader at the Max Planck Institute of Bioinorganic Chemsitry in M�lheim/Ruhr and in 2006 Professor of Theoretical Chemistry at the University of Bonn. He has received several prizes, including the Leibniz Prize in 2010.

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