High Performance Computing in Science and Engineering, Munich 2004 (eBook)

Preface 5
Contents 8
Performance and Tools 13
Performance of Scientific Applications on Modern Supercomputers 14
A Lightweight Dynamic Application Monitor for SMP Clusters 37
gridlib – A Parallel, Object-oriented Framework for Hierarchical- hybrid Grid Structures in Technical Simulation and Scientific Visualization 47
Computational Fluid Dynamics 60
Fully Three-Dimensional Coupling of Fluid and Thin- Walled Structures 62
Efficiency of Lattice Boltzmann Codes as Moderate Reynolds Number Turbulence Solvers 71
Testing of Closure Assumption for Fully Developed Turbulent Channel Flow with the Aid of a Lattice Boltzmann Simulation 85
High-Performance Computing in Turbulence Research: Separated Flow Past an Airfoil at High Angle of Attack 100
DNS of Passive Scalar Transport in Turbulent Supersonic Channel Flow 113
A Coupled DNS/Monte-Carlo Solver for Dilute Suspensions of Brownian Fibres in Turbulent Channel Flow 124
Large-Eddy-Simulation of an Airfoil at Re = 20000 Using Cartesian Grids 137
Interactive CFD Simulation by Coupling Supercomputers with Virtual Reality 148
Boundary Layer Separation Influenced by Free- Stream Disturbances 159
parpp3d++ – A Parallel HPC Code for the Incompressible Nonstationary Navier– Stokes Equations 170
Flow Induced Noise Computation on Hitachi SR8000- F1 179
Chemistry and Biosciences 187
Theoretical Studies of Vanadium Complexes: Reactivities and 51V NMR Chemical Shifts in Solution 189
Ab-Initio Molecular Dynamics Simulations of Hydrous Silicate Systems 199
Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases 210
Multi Dimensional Quantum Dynamics 223
QM/MM Simulation of the First Step of Vision 235
Computer Simulations of Enzyme Reaction Mechanisms: Simulation of Protein Spectra 242
Computer Simulations of Enzyme Reaction Mechanisms: Application of a Hybrid Genetic Algorithm for the Superimposition of Three- Dimensional Chemical Structures 257
A Fast Program for Phylogenetic Tree Inference with Maximum Likelihood 268
Solid-State Physics 279
Phasediagram and Scaling Properties of the Projected SO( 5) Model in Three Dimensions 283
Electron-Spin Interaction in High- Tc Superconductors 295
DCA for the 2D Hubbard Model at T . 0 303
Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals 313
Planar Helium under Electromagnetic Driving 323
DMRG Investigation of Stripe Formation in Doped Hubbard Ladders 333
DNA Base Properties from First Principles Plane- Wave Calculations 342
Monte Carlo Studies of Connectivity Disorder 355
Structure, Energetics and Properties of Fe3O4( 001) from First Principles 366
Fundamental Physics and Astrophysics 373
Optimizing the Hybrid Monte Carlo Algorithm on the Hitachi SR8000 375
Towards a Converged 4He Scattering Calculation 384
Heavy Quark Physics on Large Lattices 389
Quantum Chromodynamics with Chiral Quarks 396
Ultra-relativistic Plasma Shell Collisions in Pulsar Magnetospheres and y- ray Bursts 406
Simulation of Solar Magneto-Convection 418
Geophysics 429
Computational Elastic Wave Propagation: Advances in Global and Regional Seismology 430
Appendix 444
Colour Figures 444