High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the Third Joint HLRB and KONWIHR Status and Result Workshop, Dec. 3-4, 2007, Leibniz Supercomputing Centre, Garching/Munich, Germany

Preface

Contents

Astrophysics

Numerical Simulations of Compact Binary Systems

Ab Initio Vlasov Code Simulation of Micro-Turbulence, Phase Space Structure Formation and the Resulting Anomalous Transport and Particle Acceleration in Collisionless Astrophysical Plasmas, I: The 2D2V Code

The ART of Cosmological Simulations

Modeling of Turbulent Flows Applied to Numerical Simulations of Galaxy Clusters

The Onset of Convection During the Core Helium Flash

Formation of the First Supermassive Black Holes in the Early Universe

Star Formation in the Turbulent Interstellar Medium and Its Implications on Galaxy Evolution

The Aquarius Project: Cold Dark Matter under a Numerical Microscope

Biosciences

ParBaum: Large-Scale Maximum

Likelihood-Based Phylogenetic Analyses

Chemistry

A Theoretical Study of Polyoxometalates and Dendrizyme Model Compounds

Multi Dimensional Quantum Dynamics of Chemical Reaction Processes

Investigating Protein-Protein and Protein- Ligand Interactions by Molecular Dynamics Simulations

Probing the Mechanical Strength of Chemical Bonds by Stretching Single Molecules

Plane Wave Density Functional Model Studies of Chemistry at Surfaces

Oxidative Dehydrogenation of Simple Molecules over RuO2( 110): Density Functional Theory Calculations

Redox Catalysis and Reactivity of Metalloporphyrines

Computational Fluid Dynamics

Numerical Optimization of Compressor Casing Treatments for Influencing the Tip Gap Vortex

High-Performance Computing for the Investigation of the Flow Past an Airfoil with Trailing- Edge Stall

On the Turbulence Structure in Supersonic Nozzle Flow

Large Scale CFD for Complex Flows

Flow Simulations of an Axial Transonic Compressor Stage

Gyrokinetic Turbulence Simulations for Fusion Plasmas

A Parallel CFD Solver Using the Discontinuous Galerkin Approach

A-priori Analysis of the LMSE Micromixing Model for Filtered- Density Function Simulation in High Schmidt Number Flows

Characterization of the Dissipation Tensor from DNS of Grid- Generated Turbulence

Numerical Investigation of the Noise Emission from Serrated Nozzles in Coaxial Jets

Numerical Simulation of Fluid-Structureand Fluid- Structure- Acoustic Interaction Based on a Partitioned Coupling Scheme

Large-Eddy Simulation of Plane Jet Injection into Supersonic Turbulent Crossflow

Simulation of the Flow around the Stratospheric Observatory for Infrared Astronomy SOFIA Using URANS and DES

Direct Numerical Simulation of Flame/Acoustic Interactions

Scaling Properties of Convective Turbulence

Parallel Free-Surface and Multi-Phase Simulations in Complex Geometries Using Lattice Boltzmann Methods

Dynamics of Heavy Particles in Turbulent Flows

Interactive Indoor Thermal Comfort Evaluation

DNS of Transition to Turbulence in a Linear Compressor Cascade

Computer Science

Some Applications of the PDE Solver FDEM with Error Estimate

waLBerla: The Need for Large-Scale Super Computers

Scalable Multigrid

RZBENCH: Performance Evaluation of Current HPC Architectures Using Low- Level and Application Benchmarks

Towards Scalable Parallel Numerical Algorithms and Dynamic Load Balancing Strategies

The HLRB Cluster as Quantum CISC Compiler

Concepts for Efficient Flow Solvers Based on Adaptive Cartesian Grids

Challenges and Potentials of Emerging Multicore Architectures

Geophysics

A p- Adaptive Discontinuous Galerkin Method with Local Time Steps for Computational Seismology

Predictability of Rayleigh-Number and Continental- Growth Evolution of a Dynamic Model of the EarthÌs Mantle

Quantifying Uncertainties in Earthquake Scenario Ground Motion Calculations: Finite Source Effects

High Energy Physics

Dynamical Lattice QCD with Ginsparg- Wilson- Type Fermions

Simulation of Nf = 2+ 1 Lattice QCD at Realistic Quark Masses

Solid State Physics

Long-Range Chiral Recognition Due to Substrate Locking and Substrate- Adsorbate Charge Transfer

Quantum Transport within a Background Medium: Fluctuations versus Correlations

Quantum Monte Carlo Studies of Strongly Correlated Electron Systems

Charge Transport through Guanine Crystals

Electronic Charge and Orbital Reconstruction at Cuprate- Titanate Interfaces

Compensation Mechanisms and Functionality of Transition Metal Oxide Surfaces and Interfaces: A Density Functional Theory Study