High Performance Computing in Science and Engineering ''01 : Transactions for the High Performance Computing Center, Stuttgart (HLRS) 2001

The state of the art in 2001 in supercomputing is summarized in this volume, in selected results of the projects of the High Performance Computing Center Stuttgart (HLRS) for the year 2001. These contributions provide an overview of developments in high performance computing and simulation.

Physics.- Simulation of Dislocations in Icosahedral Quasicrystals with IMD.- Buoyancy Driven Convection in Rotating Spherical Shells and Its Dynamo Action.- Finite-Difference Simulations of Seismic Wavefields in Isotropic and Anisotropic Earth Models.- Collisional Dynamics of Black Holes, Star Clusters and Galactic Nuclei.- The Computation of Highly Excited Hyperbolic 3D-Eigenmodes and Their Application to Quantum Chaos and Cosmology.- Propagation of Herbig-Haro Jets Through Inhomogeneous Molecular Clouds.- Phase Transitions and Quantum Effects in Systems with Reduced Geometry.- Probing Hot Quantum Chromodynamics with a Complex Chemical Potential.- Solid State Physics.- Destruction of Superfluid and Long Range Order by Impurities in Two Dimensional Systems.- Density-Matrix Algorithm for Phonon Hilbert Space Reduction in the Numerical Diagonalization of Quantum Many-Body Systems.- Single Hole Dynamics in Correlated Insulators.- Impurities in a Hubbard-chain.- Band to Mott Insulator Transition in the Ionic Hubbard Model.- GaAs and InAs (001) Surface Structures from Large-scale Real-space Multigrid Calculations.- The Role of the Geometric Structure for Electronic Excitations of Molecules and Surfaces.- Structural and Vibronic Properties of the Dihydride-terminated Si(001) Surface.- Interplay of Phase Fluctuations and Electronic Excitations in High-Temperature Superconductors-A Monte Carlo Simulation.- Chemistry.- Improper, Blue-shifting Hydrogen Bond Between Fluorobenzene and CHX3 (X=F,C1).- Hydrophobic Solvation in Liquid Water Via Car-Parrinello Molecular Dynamics: Progress and First Results.- Ab initio Molecular Dynamics Simulation of Hydrogen Fluoride at Several Thermodynamic States.- Quantum Chemical Calculations of Transition Metal Complexes.- Computer Simulation of Protein Unfolding.- Computational Fluid Dynamics.- DNS of Active Control of Disturbances in a Blasius Boundary Layer.- Statistical Analysis of a Turbulent Adverse Pressure Gradient Boundary Layer.- Simulation of Bidisperse Bubbly Gas-Liquid Flows by a Parallel Finite-Difference/Front-Tracking Method.- Vortex Shedding in the Turbulent Wake of a Sphere at Subcritical Reynolds Number.- Assumed PDF Modeling with Detailed Chemistry.- A 3D Hydrodynamic Simulation for the Cygnus A Jet as a Prototype for High Redshift Radio Galaxies.- Parallel Computation of the Time Dependent Velocity Evolution for Strongly Deformed Droplets.- Simulation of Two-Phase Flow in Pipes.- Computational Study of the Flow in an Axial Turbine with Emphasis on the Interaction of Labyrinth Seal Leakage Flow and Main Flow.- Numerical Simulation of Rotating Stall in an Axial Compressor.- Euler and Navier-Stokes Solutions for Flapping Wing Propulsion.- Hindcasting the Uptake of Anthropogenic Trace Gases with an Eddy-Permitting Model of the Atlantic Ocean.- Flow with Chemical Reactions.- Implementation of Complex Chemical Reaction Mechanisms Into a 3D Furnace Simulation Code.- Direct Numerical Simulation of Turbulent Flame Kernels Using HPC.- Direct Numerical Simulations of Spark Ignition of H2/Air-Mixture in a Turbulent Flow.- Detailed Simulation of Transport Processes in Reacting Multi-Species Flows Through Complex Geometries by Means of Lattice Boltzmann Methods.- Structural Mechanics.- Numerical Modelling of Geotechnical Boundary Value Problems.- Wave Propagation in Heterogeneous Media. Part 1: Effective Velocities in Fractured Media.- Wave Propagation in Heterogeneous Media. Part 2: Attenuation of Seismic Waves Due to Scattering.- Computer Science.- Fast Parallel Particle Simulations on Distributed Memory Architectures.- High-accuracy Simulation of Density Driven Flow in Porous Media.- ParWave: Parallel Wavelet Video Coding.- Compiler-Generated Vector-based Prefetching on Architectures with Distributed Memory.