Preface
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J. Grotendorst, N. Attig, S. Blügel, D. Marx
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| Methodological Foundations |
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Molecular Dynamics - Extending the Scale from Microscopic to Mesoscopic |
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Godehard Sutmann, Institute for Advanced Simulation - Jülich Supercomputing Centre, Forschungszentrum Jülich
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Monte Carlo and Kinetic Monte Carlo Methods — A Tutorial |
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Peter Kratzer, Department of Physics, Universität Duisburg-Essen
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Electronic Structure:
Hartree-Fock and Correlation Methods |
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Christof Hättig, Center for Theoretical Chemistry, Ruhr-Universität Bochum
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Density Functional Theory and Linear Scaling |
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Rudolf Zeller, Institute of Solid State Research, Forschungszentrum Jülich
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An Introduction to the Tight Binding Approximation \u2013 Implementation by Diagonalisation |
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Anthony T. Paxton, Department of Physics and Astronomy, Queen's University Belfast
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Two Topics in Ab Initio Molecular Dynamics:
Multiple Length Scales and Exploration of Free-Energy Surfaces |
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Mark E. Tuckerman, Department of Chemistry and Courant Institute of Mathematical Sciences, New York University
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QM/MM Methodology:
Fundamentals, Scope, and Limitations |
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Walter Thiel, Max Planck Institute for Coal Research, Mülheim an der Ruhr
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| Multiscale Simulation Methods for Solids and Materials |
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DFT Embedding and Coarse Graining Techniques |
James Kermode, Steven Winfield, Gábor Csányi, and Mike Payne
Cavendish Laboratory, University of Cambridge
Engineering Laboratory, Cambridge
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Bond-Order Potentials for Bridging the Electronic to Atomistic Modelling Hierarchies |
Thomas Hammerschmidt and Ralf Drautz
Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-University Bochum
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Coarse Grained Electronic Structure Using Neural Networks |
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Jörg Behler, Center for Theoretical Chemistry, Ruhr-Universität Bochum
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Multiscale Modelling of Magnetic Materials:
From the Total Energy of the Homogeneous Electron Gas to the Curie Temperature of Ferromagnets |
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Phivos Mavropoulos, Institute of Solid State Research, Forschungszentrum Jülich
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First-Principles Based Multiscale Modelling of Alloys |
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Stefan Müller, Institute of Condensed Matter Physics, Universität Erlangen-Nürnberg
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Large Spatiotemporal-Scale Material Simulations on Petaflops Computers |
Ken-ichi Nomura, Weiqiang Wang, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, and Fuyuki Shimojo
Collaboratory for Advanced Computing and Simulations
Department of Computer Science
Department of Physics and Astronomy
Department of Chemical Engineering and Material Science
University of Southern California
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| Multiscale Simulation Methods for Soft Matter and Biological Systems |
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Soft Matter, Fundamentals and Coarse Graining Strategies |
Christine Peter and Kurt Kremer
Max-Planck Institute for Polymer Research, Mainz
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Adaptive Resolution Schemes |
Christoph Junghans, Matej Praprotnik, and Luigi Delle Site
Max-Planck Institute for Polymer Research, Mainz
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Computer Simulations of Systems with Hydrodynamic Interactions:
The Coupled Molecular Dynamics \u2013 Lattice Boltzmann Approach |
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Burkhard Dünweg, Max-Planck Institute for Polymer Research, Mainz
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De Novo Protein Folding with Distributed Computational Resources |
Timo Strunk, Abhinav Verma, Srinivasa Murthy Gopal, Alexander Schug, Konstantin Klenin, and Wolfgang Wenzel
Forschungszentrum Karlsruhe, Institute for Nanotechnology
Centro de Investigaciones Biologicas, Madrid
Michigan State University, Department of Biochemistry & Molecular Biology
Center for Theoretical Biological Physics (CTBP)
DFG Center for Functional Nanotechnology, Karlsruhe Institute for Technology
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Multiscale Methods for the Description of Chemical Events in Biological Systems |
Marcus Elstner and Qiang Cui
Department of Physical and Theoretical Chemistry, Technische Universität Braunschweig
Department of Molecular Biophysics, German Cancer Research Center, Heidelberg
Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison
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Application of Residue-Based and Shape-Based Coarse Graining to Biomolecular Simulations |
Peter L. Freddolino, Anton Arkhipov, Amy Y. Shih, Ying Yin, Zhongzhou Chen, and Klaus Schulten
Center for Biophysics and Computational Biology,
Department of Physics, and
Beckman Institute, University of Illinois at Urbana-Champaign
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| Numerical Methods and Parallel Computing |
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Introduction to Multigrid Methods for Elliptic Boundary Value Problems |
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Arnold Reusken, Institute for Geometry and Applied Mathematics, RWTH Aachen University
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Wavelets and Their Application for the Solution of Poisson's and Schrödinger's Equation |
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Stefan Goedecker, Department of Physics und Astronomy, University of Basel
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Introduction to Parallel Computing |
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Bernd Mohr, Institute for Advanced Simulation - Jülich Supercomputing Centre, Forschungszentrum Jülich
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Strategies for Implementing Scientific Applications on Parallel Computer |
Bernd Körfgen and Inge Gutheil
Institute for Advanced Simulation - Jülich Supercomputing Centre, Forschungszentrum Jülich
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