This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations 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 how to write programs capable of running successful experiments for molecular dynamics.

Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. Furthermore, detailed explanations are given to the different steps of numerical simulation, and code examples are provided. With the description of the algorithms and the presentation of the results of various simulations from the areas material science, nanotechnology, biochemistry and astrophysics, the reader of this book will be able to write his own programs for molecular dynamics step by step and to run successful experiments.

Main aspects of the efficient treatment of partial differential equations are discretisation, multilevel/multigrid solution and parallelisation. These distinct topics are covered from the historical background to modern developments. It is demonstrated how the ingredients can be put together to give an adaptive and parallel multilevel approach for the solution of elliptic boundary value problems. Error estimators and adaptive grid refinement techniques for ordinary and for sparse grid discretisations are presented. Different types of additive and multiplicative multilevel solvers are discussed with respect to parallel implementation and application to adaptive refined grids. Efficiency issues are treated both for the sequential multilevel methods and for the parallel version by hash table storage techniques. Finally, space-filling curve enumeration for parallel load balancing and processor cache efficiency are discussed.

Das Buch behandelt Methoden des wissenschaftlichen Rechnens in der Molek ldynamik, einem Bereich, der in vielen Anwendungen der Chemie, der Biowissenschaften, der Materialwissenschaften, insbesondere der Nanotechnologie, sowie der Astrophysik eine wichtige Rolle spielt. Es f hrt in die wichtigsten Simulationstechniken zur numerischen Behandlung der Newtonschen Bewegungsgleichungen ein. Der Schwerpunkt liegt hierbei auf der schnellen Auswertung kurz- und langreichweitiger Kr fte mittels Linked Cell-, P$/\3$M-, Baum- und Multipol-Verfahren, sowie deren paralleler Implementierung und Lastbalancierung auf Rechensystemen mit verteiltem Speicher. Die einzelnen Kapitel beinhalten dar berhinaus detailierte Hinweise, um die Verfahren Schritt f r Schritt in ein Programmpaket umzusetzen. In zahlreichen farbigen Abbildungen werden Simulationsergebnisse f r eine Reihe von Anwendungen pr sentiert.