High Performance Computing in Science and Engineering ’99

1. Front Matter

   Pages I-XIII

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2. Physics

   • Werner Hanke, Hans Ruder

   Pages 1-2

3. Finite difference modelling of elastic wave propagation in the Earth’s uppermost mantle

   • Trond Ryberg, Marc Tittgemeyer, Friedemann Wenzel

   Pages 3-12

4. Direct Simulation of Seismic Wave Propagation

   • Martin Karrenbach

   Pages 13-25

5. Summary of Project 11172

   • Erik H. Saenger, Peter Hubral, Andreas Kirchner, Kai-Uwe Vieth, Tobias Müller, Serge A. Shapiro

   Pages 26-26

6. Development and Astrophysical Applications of a Parallel Smoothed Particle Hydrodynamics Code with MPI

   • Stefan Kunze, Erik Schnetter, Roland Speith

   Pages 52-61

7. Collisional dynamics around black hole binaries in galactic centres

   • Marc Hemsendorf

   Pages 62-71

8. IMD — A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter Physics

   • Johannes Roth, Jörg Stadler, Marco Brunelli, Dietmar Bunz, Franz Gähler, Jutta Hahn et al.

   Pages 72-81

9. Symmetric diblock copolymers confined into thin films: A Monte Carlo investigation on the CRAY T3E

   • T. Geisinger, M. Müller, K. Binder

   Pages 82-91

10. Molecular Dynamics of Covalent Crystals

    • J. Hahn, H.-R. Trebin

    Pages 92-99

11. Simulation of random copolymers at selective interfaces and of cross-linked polymer blends

    • Jens-Uwe Sommer, Stefan Lay, Alexander Blumen

    Pages 100-111

12. Towards the Limits of present-day Supercomputers: Exact Diagonalization of Strongly Correlated Electron-Phonon Systems

    • Gerhard Wellein, Holger Fehske

    Pages 112-129

13. The Metal-Insulator Transition in the Hubbard Model

    • M. G. Zacher, A. Dorneich, C. Gröber, R. Eder, W. Hanke

    Pages 130-148

14. Vibronic studies of adsorbate-covered semiconductor surfaces with the help of HPC

    • Ulrich Freking, Albert Mazur, Johannes Pollmann

    Pages 149-162

15. Computational Methods in Chemistry and Molecular Biology

    • Bernd Artur Hess

    Pages 163-164

16. The multi-reference configuration interaction method on massively parallel architectures

    • P. Stampfuß, W. Wenzel

    Pages 165-182

17. Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants

    • Guntram Rauhut, Frank Eckert

    Pages 183-193

18. High Level Quantum-Chemical Computations on the Cyclizations of Enyne Allenes

    • Matthias Prall, Peter R. Schreiner

    Pages 194-211

19. MD Simulation of a Phospholipid Bilayer

    • Ralf Schmelter, Alfons Geiger

    Pages 212-228

20. Three-Dimensional Organization of Chromosome Territories and the Human Cell Nucleus

    • Tobias A. Knoch, Christian Münkel, Jörg Langowski

    Pages 229-238

The book contains reports about the most significant projects from science and engineering of the Federal High Performance Computing Center Stuttgart (HLRS). They were carefully selected in a peer-review process and are showcases of an innovative combination of state-of-the-art modeling, novel algorithms and the use of leading-edge parallel computer technology. The projects of HLRS are using supercomputer systems operated jointly by university and industry and therefore a special emphasis has been put on the industrial relevance of results and methods.

• High-Performance-Computing Scientific Computing
• Numerical methods
• Parallel computing
• algorithms
• modeling
• complexity

• Aerodynamisches Institut, RWTH Aachen, Aachen, Germany

  Egon Krause

• Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Universität Heidelberg, Heidelberg, Germany

  Willi Jäger

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