High Performance Computing in Science and Engineering, Munich 2004

Part I.Performance and Tools

1. Performance of Scientific Applications on Modern Supercomputers
Frank Deserno, Georg Hager, Frank Brechtefeld, Gerhard Wellein

2. A Lightweight Dynamic Application Monitor for SMP Clusters
Karl Fürlinger, Michael Gerndt

3. gridlib — A Parallel, Object-oriented Framework for Hierarchical-hybrid Grid Structures in Technical Simulation and Scientific Visualization
Frank Hülsemann, Stefan Meinlschmidt, Ben Bergen, Günther Greiner, Ulrich Rüde

Part II.Computational Fluid Dynamics

4. Preface
Rolf Rannacher

5. Fully Three-Dimensional Coupling of Fluid and Thin-Walled Structures
Dominik Scholz, Ernst Rank, Markus Glück, Michael Breuer, Franz Durst

6. Efficiency of Lattice Boltzmann Codes as Moderate Reynolds Number Turbulence Solvers
Kamen N. Beronov, Franz Durst

7. Testing of Closure Assumption for Fully Developed Turbulent Channel Flow with the Aid of a Lattice Boltzmann Simulation
Peter Lammers, Kamen N. Beronov, Thomas Zeiser, Franz Durst

8. High-Performance Computing in Turbulence Research: Separated Flow Past an Airfoil at High Angle of Attack
Nikola Jovicic, Michael Breuer

9. DNS of Passive Scalar Transport in Turbulent Supersonic Channel Flow
Holger Foysi, Rainer Friedrich

10. A Coupled DNS/Monte-Carlo Solver for Dilute Suspensions of Brownian Fibres in Turbulent Channel Flow
Michael Manhart

11. Large-Eddy-Simulation of an Airfoil at Re = 20000 Using Cartesian Grids
Gary Evans, Sven Eisenbach, Rainer Friedrich

12. Interactive CFD Simulation by Coupling Supercomputers with Virtual Reality
Petra Hardt, Siegfried Kühner, Ernst Rank, Oliver Wenisch

13. Boundary Layer Separation Influenced by Free-Stream Disturbances
Jan Wissink, Wolfgang Rodi

14. parpp3d++ - A Parallel HPC Code for the Incompressible Nonstationary Navier-Stokes Equations
Sven H.M. Buijssen, Stefan Turek

15. Flow Induced Noise Computation on Hitachi SR8000-F1
Max Escobar, Irfan Ali, Frank Hülsemann, Manfred Kaltenbacher, Stefan Becker

Part III.Chemistry and Biosciences

16. Preface
Walter Thiel

17. Theoretical Studies of Vanadium Complexes: Reactivities and 51V NMR Chemical Shifts in Solution
Michael Bühl, Rachel Schurhammer, Petra Imhof

18. Ab-Initio Molecular Dynamics Simulations of Hydrous Silicate Systems
Markus Pöhlmann, Andreas Meyer, Magali Benoit, Walter Kob

19. Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases
Ivan Kondov, Haobin Wang, Michael Thoss

20. Multi Dimensional Quantum Dynamics
Maurício D. Coutinho-Neto, Alexandra Viel, Uwe Manthe

21. QM/MM Simulation of the First Step of Vision
Ute F. Röhrig, Leonardo Guidoni, Ursula Röthlisberger, Stephan Grimm, Irmgard Frank, Alessandro Laio

22. Computer Simulations of Enzyme Reaction Mechanisms: Simulation of Protein Spectra
Frank Beierlein, Timothy Clark

23. Computer Simulations of Enzyme Reaction Mechanisms: Application of a Hybrid Genetic Algorithm for the Superimposition of Three-Dimensional Chemical Structures
Alexander Homeyer, Johann Gasteiger

24. A Fast Program for Phylogenetic Tree Inference with Maximum Likelihood
Alexandros P. Stamatakis, Thomas Ludwig, Harald Meier

Part IV.Solid-State Physics

25. Preface
Werner Hanke

26. Phasediagram and Scaling Properties of the Projected SO(5) Model in Three Dimensions
Martin Jöstingmeier, Ansgar Dorneich, Enrico Arrigoni, Werner Hanke, Shou-Cheng Zhang

27. Electron-Spin Interaction in High-Tc Superconductors
Zhongbing Huang, Werner Hanke, Enrico Arrigoni

28. DCA for the 2D Hubbard Model at T ? 0
Thomas Pruschke, Robert Zitzler, Thomas A. Maier, Mark Jarrell

29. Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals
Karin Schmalzl, Gernot Deinzer, Michael Malorny, Dieter Strauch

30. Planar Helium under Electromagnetic Driving
Javier Madroñero, Andreas Buchleitner

31. DMRG Investigation of Stripe Formation in Doped Hubbard Ladders
Georg Hager, Gerhard Wellein, Eric Jeckelmann, Holger Fehske

32. DNA Base Properties from First Principles Plane-Wave Calculations
Martin Preuß, Kaori Seino, Wolf G. Schmidt

33. Monte Carlo Studies of Connectivity Disorder
Wolfhard Janke, Martin Weigel

34. Structure, Energetics and Properties of Fe3O4(001) from First Principles
Rossitza Pentcheva, Frank Wagner, Wolfgang Moritz, Matthias Scheffler

Part V.Fundamental Physics and Astrophysics

35. Preface
Bengt Petersson

36. Optimizing the Hybrid Monte Carlo Algorithm on the Hitachi SR8000
Gerrit Schierholz, Hinnerk Stüben

37. Towards a Converged 4He Scattering Calculation
Hartmut M. Hofmann, Gerald M. Hale

38. Heavy Quark Physics on Large Lattices
Arifa Ali Khan, Vladimir Braun, Tommy Burch, Meinulf Göckeler, Giuseppe Lacagnina, Andreas Schäfer, Gerrit Schierholz

39. Quantum Chromodynamics with Chiral Quarks
Vladimir Braun, Dirk Brömmel, Christof Gattringer, Meinulf Göckeler, Peter Hasenfratz, Simon Hauswirth, Dieter Hierl, Kieran Holland, Philipp Huber, Thomas Jörg, Keisuke Jimmy Juge, Christian B. Lang, Ferenc Niedermayer, Paul E.L. Rakow, Stefan Schaefer, Andreas Schäfer, Stefan Solbrig

40. Ultra-relativistic Plasma Shell Collisions in Pulsar Magnetospheres and ?-ray Bursts
Claus H. Jaroschek, Christoph Nodes, Rüdiger Schopper, Hartmut Ruhl, Harald Lesch

41. Simulation of Solar Magneto-Convection
Robert Cameron, Alexander Vögler, Manfred Schüssler

Part VI.Geophysics

42. Preface
Heiner Igel

43. Computational Elastic Wave Propagation: Advances in Global and Regional Seismology
Gilbert Brietzke, Heiner Igel, Gunnar Jahnke, Markus Treml, Michael Ewald, Haijiang Wang, Alain Cochard, Guoquan Wang

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