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Cover image for High performance computing in science and engineering, Munich 2002 : transactions of the First Joint HLRB and KONWIHR Status and Result Workshop, October 10-11, 2002, Technical University of Munich, Germany
Title:
High performance computing in science and engineering, Munich 2002 : transactions of the First Joint HLRB and KONWIHR Status and Result Workshop, October 10-11, 2002, Technical University of Munich, Germany
Publication Information:
Berlin : Springer, 2003
ISBN:
9783540004745

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30000010060645 QA76.88 H537 2003 Open Access Book Proceedings, Conference, Workshop etc.
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Summary

Summary

I High Performance Systems.- TeraFlops Computing with the Hitachi SR8000-F1: From Vision to Reality.- II Computational Fluid Dynamics.- Numerical Prediction of Deformations and Oscillations of Wind-Exposed Structures.- Large-Eddy and Detached-Eddy Simulation of the Flow Around High-Lift Configurations.- Direct Simulation with the Lattice Boltzmann Code BEST of Developed Turbulence in Channel Flows.- DNS of Homogeneous Shear Flow and Data Analysis for the Development of a Four-Equation Turbulence Model.- Large-Eddy Simulations of High Reynolds Number Flow Around a Circular Cylinder.- Numerical Simulation of Passively Controlled Turbulent Flows over Sharp-Edged and Smoothly Contoured Backward-Facing Steps.- Parallel Single- and Multiphase CFD-Applications Using Lattice Boltzmann Methods.- Models of Type Ia Supernova Explosions.- Direct Numerical Simulation of Boundary Layer Separation along a Curved Wall with Oscillating Oncoming Flow.- III Biosciences.- QM/MM Study of Rhodopsin.- Simulation of Neuronal Map Formation in the Primary Visual Cortex.- IV Chemistry.- A User-Oriented Set of Quantum Chemical Benchmarks.- Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors.- Ruthenium Dioxide, a Versatile Oxidation Catalyst: First Principles Analysis.- Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solution.- V Solid-State Physics.- Large Scale Car-Parrinello Simulation of Fully Hydrated DNA.- Metal-Insulator Transitions and Realistic Modelling of Correlated Electron Systems.- Monte Carlo Studies of Three-Dimensional Bond-Diluted Ferromagnets.- Microwave Ionisation of Non-Hydrogenic Alkali Rydberg States.- Density-Functional Calculation and Inelastic Neutron Scattering of Structural and Dynamical Properties in Fluoride Crystals.- Optical Response of Semiconductor Surfaces and Molecules Calculated from First Principles.- Phase Fluctuations and the Role of Electron Phonon Coupling in High-TcSuperconductors.- The Cluster-Perturbation-Theory and its Application to Strongly-Correlated Materials.- Object-Oriented C++ Class Library for Many Body Physics on Finite Lattices and a First Application to High-Temperature Superconductivity.- From Fermi Liquid to Non-Fermi Liquid Physics - Influence of Non-Local Fluctuations in Low-Dimensional Fermion Systems.- One-Dimensional Electron-Phonon Systems: Mott- Versus Peierls-Insulators.- VI Geophysics.- 3-D Seismic Wave Propagation on a Global and Regional Scale: Earthquakes, Fault Zones, Volcanoes.- VII Fundamental Physics.- Simulation of QCD with Dynamical Quarks.- Quantum Chromodynamics with Chiral Quarks.- Three-Nucleon Force in the4He Scattering System.- Simulations of the Local Universe.- The Free Electron Maser in Pulsar Magnetospheres.- VIII Computer Science.- Pseudo-Vectorization and RISC Optimization Techniques for the Hitachi SR8000 Architecture.- Automatic Performance Analysis on Hitachi SR8000.- Adapting PAxML to the Hitachi SR8000-F1 Supercomputer.- Load Balancing for Spatial-Grid-Based Parallel Numeric Simulations on Clusters of SMPs - A Case Study from an Industrial CFD Simulation.- Scientific Progress in the Par-EXPDE-Project.- gridlib - A Parallel, Object-Oriented Framework for Hierarchical-Hybrid Grid Structures in Technical Simulation and Scientific Visualization.


Table of Contents

Reinhold Bader and Matthias Brehm and Ralf Ebner and Helmut Heller and Ludger Palm and Frank WagnerRolf RannacherMarkus Glück and Michael Breuer and Franz Durst and Ansgar Halfmann and Ernst RankMichael Breuer and Nikola Jovičić and K. MazaevPeter Lammers and Kamen N. Beronov and Gunther Brenner and Franz DurstJohannes Kreuzinger and Rainer FriedrichFrédéric Tremblay and Michael Manhart and Rainer FriedrichJens Neumann and Hans WengleManuel Schulz and Jonas Tölke and Manfred Krafczyk and Ernst RankJens Carsten Niemeyer and Martin Reinecke and Wolfgang HillebrandtJan Wissink and Wolfgang RodiKurt BinderUte F. Röhrig and Christel Nonnenberg and Irmgard Frank and Leonardo Guidoni and Ursula RöthlisbergerJoachim Noll and Oliver G. Wenisch and J. Leo van HemmenWalter ThielLudger Palm and Frank BrechtefeldJohannes Neugebauer and Markus Reiher and Bernd A. HessAri P. Seitsonen and Herbert OverMichael Bühl and Frank T. Mauschick and Rachel SchurhammerWerner HankeFrancesco Luigi Gervasio and Paolo Carloni and Michele ParrinelloGeorg Keller and Dieter Vollhardt and Karsten Held and Volker Eyert and Vladimir I. AnisimovPierre E. Berche and Christophe Chatelain and Bertrand Berche and Wolfhard JankeAndreas Krug and Andreas BuchleitnerKarin Schmalzl and Dieter Strauch and H. Schober and Bruno Dorner and A. IvanovW. Gero Schmidt and Martin Preuß and Patrick H. Hahn and Kaori Seino and Friedhelm BechstedtThomas Eckl and Zhong-Bing Huang and Werner Hanke and Enrico ArrigoniChristopher Dahnken and Enrico Arrigoni and Werner Hanke and Marc G. Zacher and Robert EderAnsgar Dorneich and Martin Jöstingmeier and Enrico Arrigoni and Christopher Dahnken and Thomas Eckl and Werner Hanke and Shou Cheng Zhang and Matthias TroyerThomas Pruschke and Thomas Maier and Mark JarrellHolger Fehske and Gerhard Wellein and Arno P. Kampf and Michael Sekania and Georg Hager and Alexander Weiße and Helmut Büttner and Alan R. BishopWerner HankeHeiner Igel and Gilbert Brietzke and Michael Ewald and Miko Fohrmann and Gunnar Jahnke and Tarje Nissen-Meyer and Johannes Ripperger and Max Strasser and Markus Treml and Guoquan WangBengt PeterssonGerrit SchierholzHartmut M. Hofmann and Gerald M. HaleStefan Gottlöber and Anatoly Klypin and Andrey Kravtsov and Yehuda Hoffman and Andreas FaltenbacherRüdiger Schopper and Christoph Nodes and Hartmut Ruhl and Thomas A. Kunzl and Harald LeschChristoph ZengerGeorg Hager and Frank Deserno and Gerhard WelleinMichael Gerndt and Andreas Schmidt and Martin Schulz and Roland WismüllerAlexandros P. Stamatakis and Thomas Ludwig and Harald MeierHuaien Gao and Andreas Schmidt and Amitava Gupta and Peter Luksch and Gerhard KahlAlexander Linke and Christoph Pflaum and Ben Bergen
Part I High Performance Systems
TeraFlops Computing with the Hitachi SR8000-F1: From Vision to Realityp. 3
Part II Computational Fluid Dynamics
Prefacep. 9
Numerical Prediction of Deformations and Oscillations of Wind-Exposed Structuresp. 11
Large-Eddy and Detached-Eddy Simulation of the Flow Around High-Lift Configurationsp. 21
Direct Simulation with the Lattice Boltzmann Code BEST of Developed Turbulence in Channel Flowsp. 43
DNS of Homogeneous Shear Flow and Data Analysis for the Development of a Four-Equation Turbulence Modelp. 59
Large-Eddy Simulations of High Reynolds Number Flow Around a Circular Cylinderp. 71
Numerical Simulation of Passively Controlled Turbulent Flows over Sharp-Edged and Smoothly Contoured Backward-Facing Stepsp. 81
Parallel Single- and Multiphase CFD-Applications Using Lattice Boltzmann Methodsp. 91
Models of Type Ia Supernova Explosionsp. 105
Direct Numerical Simulation of Boundary Layer Separation along a Curved Wall with Oscillating Oncoming Flowp. 113
Part III Biosciences
Prefacep. 125
QM/MM Study of Rhodopsinp. 127
Simulation of Neuronal Map Formation in the Primary Visual Cortexp. 135
Part IV Chemistry
Prefacep. 143
A User-Oriented Set of Quantum Chemical Benchmarksp. 145
Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactorsp. 163
Ruthenium Dioxide, a Versatile Oxidation Catalyst: First Principles Analysisp. 177
Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solutionp. 189
Part V Solid-State Physics
Prefacep. 201
Large Scale Car-Parrinello Simulation of Fully Hydrated DNAp. 207
Metal-Insulator Transitions and Realistic Modelling of Correlated Electron Systemsp. 217
Monte Carlo Studies of Three-Dimensional Bond-Diluted Ferromagnetsp. 227
Microwave Ionisation of Non-Hydrogenic Alkali Rydberg Statesp. 239
Density-Functional Calculation and Inelastic Neutron Scattering of Structural and Dynamical Properties in Fluoride Crystalsp. 249
Optical Response of Semiconductor Surfaces and Molecules Calculated from First Principlesp. 259
Phase Fluctuations and the Role of Electron Phonon Coupling in High-T c Superconductorsp. 269
The Cluster-Perturbation-Theory and its Application to Strongly-Correlated Materialsp. 289
Object-Oriented C++ Class Library for Many Body Physics on Finite Lattices and a First Application to High-Temperature Superconductivityp. 307
From Fermi Liquid to Non-Fermi Liquid Physics - Influence of Non-Local Fluctuations in Low-Dimensional Fermion Systemsp. 327
One-Dimensional Electron-Phonon Systems: Mott- Versus Peierls-Insulatorsp. 339
Part VI Geophysics
Prefacep. 351
3-D Seismic Wave Propagation on a Global and Regional Scale: Earthquakes, Fault Zones, Volcanoesp. 353
Part VII Fundamental Physics
Prefacep. 363
Simulation of QCD with Dynamical Quarksp. 367
Quantum Chromodynamics with Chiral QuarksChristof Gattringer and Meinulf Göckeler and Peter Hasenfratz and Simon Hauswirth and Kieran Holland and Thomas Jörg and Christian B. Lang and Ferenc Niedermayer and Paul E.L. Rakow and Stefan Schaefer and Andreas Schäfer|p379
Three-Nucleon Force in the 4 He Scattering Systemp. 389
Simulations of the Local Universep. 399
The Free Electron Maser in Pulsar Magnetospheresp. 411
Part VIII Computer Science
Prefacep. 423
Pseudo-Vectorization and RISC Optimization Techniques for the Hitachi SR8000 Architecturep. 425
Automatic Performance Analysis on Hitachi SR8000p. 443
Adapting PAxML to the Hitachi SR8000-F1 Supercomputerp. 453
Load Balancing for Spatial-Grid-Based Parallel Numeric Simulations on Clusters of SMPs - A Case Study from an Industrial CFD Simulationp. 467
Scientific Progress in the Par-EXPDE-Projectp. 483
gridlib - A Parallel, Object-Oriented Framework for Hierarchical-Hybrid Grid Structures in Technical Simulation and Scientific VisualizationPeter Kipfer and Frank Hülsemann and Stefan Meinlschmidt and Ben Bergen and Günther Greiner and Ulrich Rüde|p493
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