This popular guide to DFT is now completely updated and revised. After providing an overview of the theoretical background, a wide range of applications are discussed. A series of worked examples show how the theory is applied in practice. A CD with the ORCA program is included.
Auflage
Sprache
Verlagsort
Zielgruppe
Für höhere Schule und Studium
Für Beruf und Forschung
Editions-Typ
Maße
Höhe: 240 mm
Breite: 170 mm
ISBN-13
978-3-527-30646-6 (9783527306466)
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Schweitzer Klassifikation
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.
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