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.
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.
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.
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