NUMERICAL SIMULATION IN MOLECULAR DYMANICS

Le Monde En Tique

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Ouvrage 9783540680949 : NUMERICAL SIMULATION IN MOLECULAR DYMANICS
About this textbook
Particle models play an important role in many applications in physics, chemistry and biology. These can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail the necessary numerical methods, the theoretical background and foundations and the techniques involved, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates such aspects as modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text goes on to offer detailed explanations of the different steps of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn step by step how to write programs capable of running successful experiments for molecular dynamics.
Written for:
Graduate students and researchers in computational science, biosciences, chemistry, engineering, physics and pharmacology
Keywords:
algorithms
molecular dynamics
numerical simulation
parallelization
Contents
Topology-Based Flow Visualization, The State of the Art
Robert S. Laramee, Helwig Hauser, Lingxiao Zhao, Frits H. Post . . . . . . . 1
Topology-guided Visualization of Constrained Vector Fields
Ronald Peikert, Filip Sadlo . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
Scale-Space Tracking of Critical Points in 3D Vector Fields
Thomas Klein, Thomas Ertl . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
Feature Flow Fields in Out-of-Core Settings
Tino Weinkauf, Holger Theisel, Hans-Christian Hege, Hans-Peter Seidel 51
Streamline Predicates as Flow Topology Generalization
Tobias Salzbrunn, Gerik Scheuermann . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
Topology-based versus Feature-based Flow Analysis -
Challenges and an Application
Helwig Hauser, Robert S. Laramee, Helmut Doleisch . . . . . . . . . . . . . . . . . . 79
Topology Based Flow Analysis and Superposition E.ects
Julia Ebling, Alexander Wiebel, Christoph Garth, Gerik Scheuermann . . 91
On the Applicability of Topological Methods for Complex
Flow Data
Holger Theisel, Tino Weinkauf, Hans-Christian Hege, Hans-Peter Seidel 105
Extraction and Visualization of Swirl and Tumble Motion
from Engine Simulation Data
Christoph Garth, Robert S. Laramee, Xavier Tricoche, Jùurgen
Schneider, Hans Hagen . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121
Simulation Methods for Advanced Design Engineering
Markus Trenker, Wolfgang Payer, Matthias Haigis . . . . . . . . . . . . . . . . . . . 137
A Practical Approach to Two-Dimensional Scalar Topology
Peer-Timo Bremer, Valerio Pascucci . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151
On the Role of Topology in Focus+Context Visualization
Ivan Viola, Eduard Grùoller . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171
N-dimensional Data-Dependent Reconstruction Using
Topological Changes
Zsolt Tïoth, Ivan Viola, Andrej Ferko, Eduard Grùoller. . . . . . . . . . . . . . . . . 183
Colorplates . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 199

Auteur : GRIEBEL
Editeur : SPRINGER VERLAG
Nombre de pages : 470
Date de publication : 07 2007

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