Preface  HTML PDF |
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J. Grotendorst, S. Blügel, D. Marx
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| Methodological Foundations |
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Introduction to Hartree-Fock and CI Methods |
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Volker Staemmler, Ruhr-Universität Bochum
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Basis Sets, Accuracy, and Calibration in Quantum Chemistry |
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Thomas Müller, NIC/ZAM, Forschungszentrum Jülich
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Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals |
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Robert O. Jones, IFF, Forschungszentrum Jülich
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The Pseudopotential Plane Wave Approach
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Bernd Meyer, Ruhr-Universität Bochum
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The Full-Potential Linearized Augmented Plane Wave Method |
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Stefan Blügel, Gustav Bihlmayer, IFF, Forschungszentrum Jülich
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The Korringa-Kohn-Rostoker (KKR) Green Function Method
I. Electronic Structure of Periodic Systems |
Phivos Mavropoulos, IFF, Forschungszentrum Jülich
Nikos Papanikolaou, Institute of Microelectronics, NCSR Demokritos, Athens, Greece
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Molecular Dynamics - Vision and Reality |
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Godehard Sutmann, NIC/ZAM, Forschungszentrum Jülich
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An Introduction to
Ab Initio Molecular Dynamics Simulations |
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Dominik Marx, Ruhr-Universität Bochum
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| Advanced Concepts and Techniques |
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Beyond Hartree-Fock:
MP2 and Coupled Cluster Methods for Large Systems |
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Christof Hättig, Forschungszentrum Karlsruhe
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The Korringa-Kohn-Rostoker (KKR) Green Function Method
II. Impurities and Clusters in the Bulk and on Surfaces |
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Peter H. Dederichs, Samir Lounis, Rudolf Zeller, IFF, Forschungszentrum Jülich
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The Optimized Effective Potential Method and LDA + U |
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Stefan Kurth, Stefano Pittalis, Freie Universität Berlin
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Many-Body Perturbation Theory: The GW Approximation
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Christoph Friedrich, Arno Schindlmayr, IFF, Forschungszentrum Jülich
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Time-Dependent Density Functional Theory
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Nikos Doltsinis, Ruhr-Universität Bochum
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Free Energy and Rare Events in Molecular Dynamics
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Nikos Doltsinis, Ruhr-Universität Bochum
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Molecular Dynamics Beyond the Born-Oppenheimer Approximation: Mixed Quantum-Classical Approaches
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Nikos Doltsinis, Ruhr-Universität Bochum
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| Computing Properties |
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Surface Phase Diagrams from Ab Initio Thermodynamics
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Bernd Meyer, Ruhr-Universität Bochum
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Spin-Polarized DFT Calculations and Magnetism |
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Rudolf Zeller, IFF, Forschungszentrum Jülich
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Non-Collinear Magnetism: Exchange Parameter and TC |
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Gustav Bihlmayer, IFF, Forschungszentrum Jülich
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Ab Initio Description of Electronic Transport |
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Daniel Wortmann, IFF, Forschungszentrum Jülich
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| Parallel Computing and Numerical Methods |
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Introduction to Parallel Computing |
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Bernd Mohr, NIC/ZAM, Forschungszentrum Jülich
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Parallel Linear Algebra Methods |
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Bernd Körfgen, Inge Gutheil, NIC/ZAM, Forschungszentrum Jülich
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