High Performance Computing in Science and Engineering, Garching/Munich 2007

Part I. Astrophysics

1. Numerical Simulations of Compact Binary Systems
Bernd Brügmann, José A. González, Mark D. Hannam, Sascha Husa, Ulrich Sperhake

2.
Ab Initio Vlasov Code Simulation ofMicro-Turbulence, Phase Space Structure Formation and the Resulting Anomalous Transport and Particle Acceleration inCollisionless Astrophysical Plasmas, I:The2D2V Code
Jörg Büchner

3. The ART of Cosmological Simulations
Stefan Gottlöber, Anatoly Klypin

4. Modeling of Turbulent Flows Applied toNumerical Simulations of Galaxy Clusters
Luigi Iapichino, Jens C. Niemeyer, Julian Adamek, Surajit Paul, Mario Scuderi

5. The Onset of Convection During the Core Helium Flash
Miroslav Mocák, Ewald Müller

6. Formation of the First Supermassive Black Holes in the Early Universe
Dominik Schleicher, Max Camenzind

7. Star Formation in the Turbulent Interstellar Medium and Its Implications on Galaxy Evolution
Wolfram Schmidt, Andreas Maier, Markus Hupp, Christoph Federrath, Jens Niemeyer

8. The Aquarius Project: Cold Dark Matter undera Numerical Microscope
Volker Springel, Simon D. M. White, Julio Navarro, Adrian Jenkins, Carlos S. Frenk, Amina Helmi, Liang Gao

Part II. Biosciences

9. ParBaum: Large-Scale Maximum Likelihood-Based Phylogenetic Analyses
Michael Ott, Jaroslaw Zola, Srinivas Aluru, Alexandros Stamatakis

Part III. Chemistry

10. A Theoretical Study of Polyoxometalates andDendrizyme Model Compounds
Ralf Brodbeck, Dirk Andrae

11. Multi Dimensional Quantum Dynamics ofChemical Reaction Processes
Maurício D. Coutinho-Neto, Alexandra Viel, Uwe Manthe

12. Investigating Protein-Protein andProtein-Ligand Interactions by Molecular Dynamics Simulations
Florian Haberl, Olaf Othersen, Ute Seidel, Harald Lanig, Tim Clark

13. Probing the Mechanical Strength of Chemical Bonds by Stretching Single Molecules
Elizabeth M. Lupton, Irmgard Frank

14. Plane Wave Density Functional Model Studies ofChemistry at Surfaces
Notker Rösch, Sven Krüger

15. Oxidative Dehydrogenation of Simple Molecules over RuO2(110): Density Functional Theory Calculations
Ari P. Seitsonen, Herbert Over

16. Redox Catalysis and Reactivity ofMetalloporphyrines
Tatyana E. Shubina, Timothy Clark

Part IV. Computational Fluid Dynamics

17. Numerical Optimization of Compressor Casing Treatments for Influencing the Tip Gap Vortex
Oliver Borm, Florian Danner

18. High-Performance Computing fortheInvestigation of the Flow Past an Airfoil withTrailing-Edge Stall
Michael Breuer, Nikola Jovi?i?

19. On the Turbulence Structure in Supersonic Nozzle Flow
Somnath Ghosh, Rainer Friedrich

20. Large Scale CFD for Complex Flows
T. Indinger, C. Stemmer

21. Flow Simulations of an Axial Transonic Compressor Stage
Jens Iseler, Reinhard Niehuis

22. Gyrokinetic Turbulence Simulations forFusionPlasmas
F. Jenko, A. Bottino, T. Görler, E. Poli

23. A Parallel CFD Solver Using the Discontinuous Galerkin Approach
Christian Lübon, Manuel Keßler, Siegfried Wagner

24. A-priori Analysis of the LMSE Micromixing Model for Filtered-Density Function Simulation in High Schmidt Number Flows
F. Schwertfirm, M. Manhart

25. Characterization of the Dissipation Tensor fromDNS of Grid-Generated Turbulence
N. Özyilmaz, K. N. Beronov, A. Delgado

26. Numerical Investigation of the Noise Emission from Serrated Nozzles in Coaxial Jets
?. Panek, J. Yan, D. Eschricht, F. Thiele

27. Numerical Simulation of Fluid-Structure- andFluid-Structure-Acoustic Interaction Based on a Partitioned Coupling Scheme
Frank Schäfer, Stefan Kniesburges, Thomas Uffinger, Stefan Becker, Jens Grabinger, Gerhard Link, Manfred Kaltenbacher

28. Large-Eddy Simulation of Plane Jet Injection into Supersonic Turbulent Crossflow
Christoph Schaupp, Rainer Friedrich

29. Simulation of the Flow around the Stratospheric Observatory for Infrared Astronomy SOFIA Using URANS and DES
Sven Schmid, Thorsten Lutz, Ewald Krämer

30. Direct Numerical Simulation of Flame/Acoustic Interactions
Hemdan Shalaby, Gábor Janiga, Dominique Thévenin

31. Scaling Properties of Convective Turbulence
Dan Škandera, Angela Busse, Wolf-Christian Müller

32. Parallel Free-Surface and Multi-Phase Simulations in Complex Geometries Using Lattice Boltzmann Methods
Jonas Tölke, Benjamin Ahrenholz, Jan Hegewald, Manfred Krafczyk

33. Dynamics of Heavy Particles in Turbulent Flows
Federico Toschi

34. Interactive Indoor Thermal Comfort Evaluation
Christoph Treeck, Petra Wenisch, Michael Pfaffinger, Leonhard Scheck, Ernst Rank

35. DNS of Transition to Turbulence in a Linear Compressor Cascade
T. A. Zaki, P. A. Durbin, J. Wissink, W. Rodi

Part V. Computer Science

36. Some Applications of the PDE Solver FDEM with Error Estimate
Torsten Adolph, Willi Schönauer

37. waLBerla: The Need for Large-Scale Super Computers
S. Donath, J. Götz, S. Bergler, C. Feichtinger, K. Iglberger, U. Rüde

38. Scalable Multigrid
Tobias Gradl, Christoph Freundl, Harald Köstler, Ulrich Rüde

39. RZBENCH: Performance Evaluation of Current HPC Architectures Using Low-Level andApplication Benchmarks
Georg Hager, Holger Stengel, Thomas Zeiser, Gerhard Wellein

40. Towards Scalable Parallel Numerical Algorithms and Dynamic Load Balancing Strategies
Ralf Hoffmann, Sascha Hunold, Matthias Korch, Thomas Rauber

41. The HLRB Cluster as Quantum CISC Compiler
T. Schulte-Herbrüggen, A. Spörl, K. Waldherr, T. Gradl, S. J. Glaser, T. Huckle

42. Concepts for Efficient Flow Solvers Based onAdaptive Cartesian Grids
Ioan Lucian Muntean, Miriam Mehl, Tobias Neckel, Tobias Weinzierl

43. Challenges and Potentials of Emerging Multicore Architectures
Markus Stürmer, Gerhard Wellein, Georg Hager, Harald Köstler, Ulrich Rüde

Part VI. Geophysics

44. A p-Adaptive Discontinuous Galerkin Method with Local Time Steps for Computational Seismology
Michael Dumbser, Martin Käser

45. Predictability of Rayleigh-Number andContinental-Growth Evolution ofaDynamic Model of the Earth’s Mantle
Uwe Walzer, Roland Hendel

46. Quantifying Uncertainties in Earthquake Scenario Ground Motion Calculations: Finite Source Effects
H. J. Wang, H. Igel, A. Cochard, M. Ewald

Part VII. High Energy Physics

47. Dynamical Lattice QCD withGinsparg-Wilson-Type Fermions
T. Burch, D. Chakrabarti, C. Ehmann, C. Gattringer, M. Göckeler, C. Hagen, P. Hasenfratz, D. Hierl, C. B. Lang, M. Limmer, V. Maillart, T. Maurer, D. Mohler, F. Niedermayer, A. Schäfer, S. Solbrig, C. Weiermann, M. Weingart

48. Simulation of N

f
=2+1 Lattice QCD atRealistic Quark Masses
Y. Nakamura, G. Schierholz, T. Streuer, H. Stüben

Part VIII. Solid State Physics

49. Long-Range Chiral Recognition Due toSubstrate Locking and Substrate-Adsorbate Charge Transfer
S. Blankenburg, F. Ortmann, W. G. Schmidt

50. Quantum Transport within a Background Medium: Fluctuations versus Correlations
Holger Fehske, Andreas Alvermann, Gerhard Wellein

51. Quantum Monte Carlo Studies of Strongly Correlated Electron Systems
S. Hochkeppel, T. C. Lang, C. Brünger, F. F. Assaad, W. Hanke

52. Charge Transport through Guanine Crystals
Frank Ortmann, Martin Preuss, Björn Oetzel, Karsten Hannewald, Friedhelm Bechstedt

53. Electronic Charge and Orbital Reconstruction at Cuprate-Titanate Interfaces
Natalia Pavlenko, Thilo Kopp

54. Compensation Mechanisms and Functionality ofTransition Metal Oxide Surfaces and Interfaces: ADensity Functional Theory Study
Rossitza Pentcheva, Narasimham Mulakaluri, Wolfgang Moritz, Warren E. Pickett, Hans-Georg Kleinhenz, Matthias Scheffler

Avainsanat: Mathematics, Computational Mathematics and Numerical Analysis, Numerical and Computational Methods, Fluids, Astrophysics, Mathematics of Computing