High Performance Computing in Science and Engineering, Garching/Munich 2009: Transactions of the Fourth Joint HLRB and KONWIHR Review and Results Workshop, Dec. 8-9, 2009, Leibniz Supercomputing Centre, Garching/Munich, Germany

Front Matter....Pages I-XII
Front Matter....Pages 1-1
Complexities of Performance Prediction for Bandwidth-Limited Loop Kernels on Multi-Core Architectures....Pages 3-12
Performance Limitations for Sparse Matrix-Vector Multiplications on Current Multi-Core Environments....Pages 13-26
waLBerla: Optimization for Itanium-based Systems with Thousands of Processors....Pages 27-38
Fast 3D Block Parallelisation for the Matrix Multiplication Prefix Problem....Pages 39-50
OMI4papps: Optimisation, Modelling and Implementation for Highly Parallel Applications....Pages 51-62
Computational Steering of Complex Flow Simulations....Pages 63-74
Front Matter....Pages 75-75
Numerical Experiments for Quantification of Small-Scale Effects in Particle-Laden Turbulent Flow....Pages 77-88
On the Turbulence Structure in a Supersonic Diffuser with Circular Cross-Section....Pages 89-97
Numerical Simulation of Supersonic Jet Noise with Overset Grid Techniques for Highly Parallelized Computing....Pages 99-108
Vorticity Statistics in Fully Developed Turbulence....Pages 109-120
Assessment of CFD Predictive Capability for Aeronautical Applications....Pages 121-132
Computational Aspects of Implicit LES of Complex Flows....Pages 133-146
Numerical Investigation of the Micromechanical Behavior of DNA Immersed in a Hydrodynamic Flow....Pages 147-160
Comparing Frequency-Based Flow Solutions to Traditional Unsteady Fluid Dynamics Analysis in Turbomachinery....Pages 161-174
Capability of FDEM for Journal Bearings with Microstructured Surface....Pages 175-183
Numerical Investigation of a Transonic Axial Compressor Stage with Inlet Distortions....Pages 185-195
A Parallel CFD Solver Using the Discontinuous Galerkin Approach....Pages 197-205
Characterization of the Aeroacoustic Properties of the SOFIA Cavity and its Passive Control....Pages 207-218
Towards the Numerical Simulation of a Scram Jet Intake at High Mach Number....Pages 219-229
Direct Numerical Simulations of Turbulent Mixed Convection in Enclosures with Heated Obstacles....Pages 231-242
Front Matter....Pages 75-75
Determination of Acoustic Scattering Coefficients via Large Eddy Simulation and System Identification....Pages 243-254
Identification of Flame Transfer Functions Using LES of Turbulent Reacting Flows....Pages 255-266
Computational Modelling of the Respiratory System for Improvement of Mechanical Ventilation Strategies....Pages 267-277
Front Matter....Pages 279-279
SeisSol – A Software for Seismic Wave Propagation Simulations....Pages 281-292
Advances in Modelling and Inversion of Seismic Wave Propagation....Pages 293-306
Front Matter....Pages 307-307
Constrained Local UniversE Simulations (CLUES)....Pages 309-322
The Core Helium Flash: 3D Hydrodynamic Models....Pages 323-334
3D Simulations of Large-Scale Mixing in Core Collapse Supernova Explosions....Pages 335-346
Relativistic Simulations of Neutron Star and Strange Star Mergers....Pages 347-358
The Physics of Galactic Nuclei....Pages 359-370
Numerical Models of Turbulence in Isothermal and Thermally Bistable Interstellar Gas....Pages 371-382
Turbulence Modeling and the Physics of the Intra-Cluster Medium....Pages 383-394
Project h1021: Dynamics of Binary Black Hole Systems....Pages 395-407
Sheared Magnetic Field and Kelvin-Helmholtz Instability....Pages 409-414
Solar Surface Flow Simulations at Ultra-High Resolution....Pages 415-425
Front Matter....Pages 427-427
Lattice Investigation of Nucleon Structure: Towards the Physical Point....Pages 429-438
Dynamical Lattice QCD with Ginsparg-Wilson-Type Fermions....Pages 439-450
Continuum-Limit Scaling of Chirally Symmetric Fermions as Valence Quarks....Pages 451-462
Quantum Boltzmann Equations in the Early Universe....Pages 463-474
Topological Structure of the QCD Vacuum Revealed by Overlap Fermions....Pages 475-487
Front Matter....Pages 489-489
Gyrokinetic Turbulence Investigations Involving Ion and Electron Scales....Pages 491-501
Quantum Monte Carlo Studies of Strongly Correlated Electron Systems....Pages 503-516
Deacon Process over RuO 2 and TiO 2 -Supported RuO 2 ....Pages 517-528
Charge-Carrier Transport Through Guanine Crystals and Stacks....Pages 529-540
Nanomagnetism in Transition Metal Doped Si Nanocrystals....Pages 541-552
High Performance Computing for the Simulation of Thin-Film Solar Cells....Pages 553-564
Origin of Interface Magnetism in Fe 2 O 3 /FeTiO 3 Heterostructures....Pages 565-574
Evaluation of Magnetic Spectra Using the Irreducible Tensor Operator Approach....Pages 575-588
Simulating Strongly Coupled Plasmas on High-Performance Computers....Pages 589-598
Material-Specific Investigations of Correlated Electron Systems....Pages 599-612
Theoretical Study of Electron Transfer and Electron Transport Processes in Molecular Systems at Metal Substrates....Pages 613-626
Fluctuations in the Photoionization Cross Sections of Highly Doubly Excited Two-Electron Atoms....Pages 627-637
Front Matter....Pages 639-639
Photophysics of the Trp-Gly Dipeptide: Role of Electron and Proton Transfer Processes for Efficient Excited-State Deactivation....Pages 641-649
Grid Workflows for Molecular Simulations in Chemical Industry....Pages 651-662
Global Chemistry-Climate Modelling with EMAC....Pages 663-674
 Ab Initio Path Integral Simulations of Floppy Molecular Systems....Pages 675-686
Statistically Converged Properties of Water from Ab Initio Molecular Dynamics Simulations....Pages 687-698
Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra....Pages 699-708
Cyclodimerization of DNA and RNA Bases: Ab Initio Study of the Cyclodimerization of the Uracil Dimer Through a Butane-Like Conical Intersection....Pages 709-718
Numerical Simulation of Electric Field Gradient Focusing and Separation of Analytes in Microchannels with Embedded Bipolar Electrode....Pages 719-730
Front Matter....Pages 731-731
Annotation of Entirely Sequenced Genomes....Pages 733-745
Molecular Dynamics Simulation of the Nascent Peptide Chain in the Ribosomal Exit Tunnel....Pages 747-755
Preparing RAxML for the SPEC MPI Benchmark Suite....Pages 757-768
Parallel Computing with the R Language in a Supercomputing Environment....Pages 769-780