High Performance Computing in Science and Engineering ' 17

1. Front Matter

   Pages i-viii

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2. Physics

   1. Front Matter

      Pages 1-3

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   2. Blood Proteins and Their Interactions with Nanoparticles Investigated Using Molecular Dynamics Simulations

      • Timo Schäfer, Jiajia Zhou, Friederike Schmid, Giovanni Settanni

      Pages 5-19

   3. Cosmic Large-Scale Structure in the IllustrisTNG Simulations

      • Volker Springel, Annalisa Pillepich, Rainer Weinberger, Rüdiger Pakmor, Lars Hernquist, Dylan Nelson et al.

      Pages 21-36

   4. PAMOP: Large-Scale Calculations Supporting Experiments and Astrophysical Applications

      • B. M. McLaughlin, C. P. Ballance, M. S. Pindzola, P. C. Stancil, J. F. Babb, S. Schippers et al.

      Pages 37-59

   5. Phenomenology of Strange Resonances

      • Paolo Alba, Rene Bellwied, Szabolcs Borsanyi, Zoltan Fodor, Jana Günther, Sandor D. Katz et al.

      Pages 61-76

   6. Real-Time Lattice Simulations of Quantum Anomalies, Topologies and Particle Production in Strongly Correlated Gauge Theories

      • Niklas Mueller, Oscar Garcia-Montero, Naoto Tanji, Juergen Berges

      Pages 77-92

   7. Many-Body Effects in Fragmented, Depleted, and Condensed Bosonic Systems in Traps and Optical Cavities by MCTDHB and MCTDH-X

      • Ofir E. Alon, Raphael Beinke, Christoph Bruder, Lorenz S. Cederbaum, Shachar Klaiman, Axel U. J. Lode et al.

      Pages 93-115

3. Molecules, Interfaces, and Solids

   1. Front Matter

      Pages 117-119

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   2. Calculation of Global, High-Dimensional Potential Energy Surface Fits in Sum-of-Products Form Using Monte-Carlo Methods

      • Markus Schröder, Hans-Dieter Meyer

      Pages 121-139

   3. Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions: New Developments and Applications

      • Khatib Rémi, Sulpizi Marialore

      Pages 141-156

   4. Photo-Excited Surface Dynamics from Massively Parallel Constrained-DFT Calculations

      • A. Lücke, T. Biktagirov, A. Riefer, M. Landmann, M. Rohrmüller, C. Braun et al.

      Pages 157-168

   5. Dynamic Material Parameters in Molecular Dynamics and Hydrodynamic Simulations on Ultrashort-Pulse Laser Ablation of Aluminum

      • Stefan Scharring, Marco Patrizio, Hans-Albert Eckel, Johannes Roth, Mikhail Povarnitsyn

      Pages 169-186

4. Reactive Flows

   1. Front Matter

      Pages 187-188

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   2. Automated Code Generation for Maximizing Performance of Detailed Chemistry Calculations in OpenFOAM

      • Thorsten Zirwes, Feichi Zhang, Jordan A. Denev, Peter Habisreuther, Henning Bockhorn

      Pages 189-204

   3. A Resolved Simulation Study on the Interactions Between Droplets and Turbulent Flames Using OpenFOAM

      • B. Wang, H. Chu, A. Kronenburg, O. T. Stein

      Pages 205-220

   4. Towards Affordable LES of Rocket Combustion Engines

      • Roman Keller, Martin Grader, Peter Gerlinger, Manfred Aigner

      Pages 221-234

5. Computational Fluid Dynamics

   1. Front Matter

      Pages 235-240

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   2. Numerical Analysis of Heat Transfer During Cooling of Supercritical Fluid by Means of Direct Numerical Simulation

      • Sandeep Pandey, Xu Chu, Eckart Laurien

      Pages 241-254

   3. Control of Traveling Crossflow Vortices Using Plasma Actuators

      • Philipp C. Dörr, Zhengfei Guo, Johannes M. F. Peter, Markus J. Kloker

      Pages 255-267

This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2017. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance.The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

• computational science and engineering
• high performance computing
• modelling
• simulation
• vector supercomputers

• Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

  Wolfgang E. Nagel

• Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

  Dietmar H. Kröner

• Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

  Michael M. Resch

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