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Johannes Grotendorst (Editor)
Winterschool, 21 - 25 February 2000,
Forschungszentrum Jülich
ISBN 3-00-005834-6
December 2000, 638 pages
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Preface
J. Grotendorst
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Industrial Challenges for Quantum Chemistry
Ansgar Schäfer, BASF AG, Ludwigshafen |
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Ab Initio Treatment of Large Molecules
Reinhart Ahlrichs, Simon Elliott, Uwe Huniar, Universität Karlsruhe |
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Parallel Programming Models, Tools and Performance Analysis
Michael Gerndt, Forschungszentrum Jülich |
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Basic Numerical Libraries for Parallel Systems
Inge Gutheil, Forschungszentrum Jülich |
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Tools for Parallel Quantum Chemistry Software
Thomas Steinke, ZIB, Berlin |
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Ab Initio Methods for Electron Correlation in Molecules
Peter Knowles, University of Birmingham, United Kingdom
Martin Schütz, Hans-Joachim Werner, Universität Stuttgart |
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R12 Methods, Gaussian Geminals
Wim Klopper, Utrecht University |
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Direct Solvers for Symmetric Eigenvalue Problems
Bruno Lang, RWTH Aachen |
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Semiempirical Methods
Walter Thiel, MPI für Kohlenforschung, Mülheim an der Ruhr
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Hybrid Quantum Mechanics/Molecular Mechanics Approaches
Paul Sherwood, Daresbury Laboratory, United Kingdom |
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Subspace methods for Sparse Eigenvalue Problems
Bernhard Steffen, Forschungszentrum Jülich |
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Computing Derivatives of Computer Programs
Christian Bischof, Martin Bücker, RWTH Aachen |
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Ab initio Molecular Dynamics: Theory and Implementation
Dominik Marx, Ruhr-Universität Bochum
Jürg Hutter, Universität Zürich |
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Relativistic Electronic-Structure Calculations for Atoms and Molecules
Markus Reiher, Bernd Heß, Universität Erlangen-Nürnberg
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Effective Core potentials
Michael Dolg, Universität Bonn |
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Molecular Properties
Jürgen Gauss, Universität Mainz |
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Tensors in Electronic Structure Theory:
Basic Concepts and Applications to Electron Correlation Models
Martin Head-Gordon, Michael Lee,
Paul Maslen, Troy van Voorhis, Steven Gwaltney, University of California at Berkeley, USA
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