High Performance Computing in Science and Engineering ‘14

1. Front Matter

   Pages i-xiii

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2. Physics

   1. Front Matter

      Pages 1-3

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   2. Investigation of Finite-Size Effects in the Determination of Interfacial Tensions

      • Fabian Schmitz, Antonia Statt, Peter Virnau, Kurt Binder

      Pages 5-18

   3. Application of Tunable-Slip Boundary Conditions in Particle-Based Simulations

      • Jiajia Zhou, Jens Smiatek, Evgeny S. Asmolov, Olga I. Vinogradova, Friederike Schmid

      Pages 19-30

   4. Homogeneous and Heterogeneous Crystallization of Charged Colloidal Particles

      • Kai Kratzer, Dominic Roehm, Axel Arnold

      Pages 31-45

   5. PAMOP: Petascale Atomic, Molecular and Optical Collision Calculations

      • B. M. McLaughlin, C. P. Ballance, M. S. Pindzola, A. Müller

      Pages 47-61

   6. Quantum Many-Body Dynamics of Trapped Bosons with the MCTDHB Package: Towards New Horizons with Novel Physics

      • Shachar Klaiman, Axel U. J. Lode, Kaspar Sakmann, Oksana I. Streltsova, Ofir E. Alon, Lorenz S. Cederbaum et al.

      Pages 63-86

   7. Thermodynamics with \(2 + 1 + 1\) Dynamical Quark Flavors

      • Stefan Krieg

      Pages 87-94

   8. Acoustic and Elastic Full Waveform Tomography

      • A. Kurzmann, S. Butzer, T. Bohlen

      Pages 95-111

   9. Nanoflare Heating in the Solar Corona

      • Sven Bingert, Hardi Peter

      Pages 113-120

   10. High-Level Support Activities of Simulation Laboratory E&A Particles

       • G. Poghosyan, S. Sharma, A. Kaur, V. Jindal, P. Bisht, A. Streit et al.

       Pages 121-133

3. Molecules, Surfaces, and Solids

   1. Front Matter

      Pages 135-137

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   2. Molecular Dynamics Simulations of Laser Induced Ablation for Micro Propulsion

      • Daniel J. Förster, Stefan Scharring, Johannes Roth, Hans-Albert Eckel

      Pages 139-152

   3. MD-Simulations on Metallic Alloys

      • Martin Hummel, Alen-Pilip Prskalo, Peter Binkele, Siegfried Schmauder

      Pages 153-162

   4. Surface Charge of Clean LiNbO3 Z-Cut Surfaces

      • S. Sanna, U. Gerstmann, E. Rauls, Y. Li, M. Landmann, A. Riefer et al.

      Pages 163-178

   5. The Fluorite/Water Interfaces: Structure and Spectroscopy from First Principles Simulations

      • Rémi Khatib, Marialore Sulpizi

      Pages 179-190

   6. Adsorption and Electronic Excitation of Water on TiO2 (110): Calculation of High-Dimensional Potential Energy Surfaces

      • Jan Mitschker, Thorsten Klüner

      Pages 191-203

   7. GaP/Si: Studying Semiconductor Growth Characteristics with Realistic Quantum-Chemical Models

      • Andreas Stegmüller, Ralf Tonner

      Pages 205-218

4. Reactive Flows

   1. Front Matter

      Pages 219-220

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   2. Direct Numerical Simulation of Chemically Reacting Flows with the Public Domain Code OpenFOAM

      • Feichi Zhang, Henning Bonart, Thorsten Zirwes, Peter Habisreuther, Henning Bockhorn, Nikolaos Zarzalis

      Pages 221-236

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). 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

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

  Michael M. Resch

Wolfgang E. Nagel: Chair of Computer Architecture at Technical University Dresden, Germany. Director of the Center for Information Services and High Performance Computing (ZIH) in Dresden; Chairman of the Advisory Board for the High Performance Computing Center Stuttgart (HLRS). Dietmar H. Kröner: Chair of Applied Mathematics at the University of Freiburg. Deputy Chairman of the Advisory Board for the High Performance Computing Center Stuttgart (HLRS). Michael M. Resch: Chair of high performance computing at the University of Stuttgart, Germany. Director of the High Performance Computing Center Stuttgart; Member of the board of the German Gauss Center for Supercomputing, Winner of HPC Challenge 2003 at SC’2003, Invited Plenary Speaker at SC’07, Reno, USA

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