A Chemist's Guide to Density Functional Theory 3e
Koch(Author)
Wiley-VCH (Publisher)
3rd Edition
Published on 7. January 2022
Book
Paperback/Softback
400 pages
978-3-527-33088-1 (ISBN)
Description
Retaining the clear approach and explanations that made the first two editions so popular, this new edition avoids complicated mathematical equations and focuses on teaching a chemist how to use the method.
This third edition has approximately 60% completely new content, with the theoretical part revised and updated, and the section on applications completely rewritten to include approximately 80% more content.
The book starts with the theoretical background before the second and largest part focuses on applications, providing an overview of the different properties that can be calculated with DFT. The third, completely new part includes 10-20 worked examples, which give readers a practical introduction to the method. A CD with the ORCA program is now also included.
A true must-have for masters and PhD students, post-docs and other chemists interested in learning how to efficiently apply methods of computational chemistry.
This third edition has approximately 60% completely new content, with the theoretical part revised and updated, and the section on applications completely rewritten to include approximately 80% more content.
The book starts with the theoretical background before the second and largest part focuses on applications, providing an overview of the different properties that can be calculated with DFT. The third, completely new part includes 10-20 worked examples, which give readers a practical introduction to the method. A CD with the ORCA program is now also included.
A true must-have for masters and PhD students, post-docs and other chemists interested in learning how to efficiently apply methods of computational chemistry.
More details
Language
English
Place of publication
Weinheim
Germany
Target group
Professional and scholarly
Dimensions
Height: 240 mm
Width: 170 mm
ISBN-13
978-3-527-33088-1 (9783527330881)
Copyright in bibliographic data is held by Nielsen Book Services Limited or its licensors: all rights reserved.
Schweitzer Classification
Person
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 Göttingen, 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 Mülheim/Ruhr and in 2006 Professor of Theoretical Chemistry at the University of Bonn. He has received several prizes, including the Leibniz Prize in 2010.
Max Holthausen studied chemistry at the Georg August University in Göttingen, 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 Mülheim/Ruhr and in 2006 Professor of Theoretical Chemistry at the University of Bonn. He has received several prizes, including the Leibniz Prize in 2010.
Content
PART A: THE DEFINITION OF THE MODEL
Elementary Quantum Chemistry
Electron Density and Hole Functions
The Electron Density as Basic Variable: Early Attempts
The Hohenberg-Kohn Theorems
The Kohn-Sham Approach
The Quest for Approximate Exchange-Correlation Functionals
The Basic Machinery of Density Functional Programs
PART B: THE PERFORMANCE OF THE MODEL
Molecular Structures and Vibrational Frequencies
Relative Energies and Thermochemistry
Electric Properties
Magnetic Properties
Hydrogen Bonds and Weakly Bound Systems
Chemical Reactivity: Exploration of Potential Energy Surfaces
PART C: EXAMPLES
Elementary Quantum Chemistry
Electron Density and Hole Functions
The Electron Density as Basic Variable: Early Attempts
The Hohenberg-Kohn Theorems
The Kohn-Sham Approach
The Quest for Approximate Exchange-Correlation Functionals
The Basic Machinery of Density Functional Programs
PART B: THE PERFORMANCE OF THE MODEL
Molecular Structures and Vibrational Frequencies
Relative Energies and Thermochemistry
Electric Properties
Magnetic Properties
Hydrogen Bonds and Weakly Bound Systems
Chemical Reactivity: Exploration of Potential Energy Surfaces
PART C: EXAMPLES