Preface
J. Grotendorst
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Industrial challenges for quantum chemistry
Ansgar Schäfer, BASF AG, Ludwigshafen |
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Methods to calculate the properties of large molecules
Reinhart Ahlrichs, 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, RWTH Aachen
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 molecules
Markus Reiher, Universität Erlangen-Nürnberg
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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Tensor concepts in electronic structure theory:
Application to self-consistent field methods and
electron correlation techniques
Martin Head-Gordon, University of California at Berkeley, USA |
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