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Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications (Texts in Computational Science and Engineering, 5) - Hardcover
Synopsis
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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“Authors’ aim for this book was to present the necessary numerical techniques of molecular dynamics in a compact form, to enable readers to write their own programs in the programming language C, implement these programs on parallel computers using MPI, and be motivated to repeat the presented numerical experiments ... . This goal has certainly been achieved and the book is strongly recommended both for individual study and as the basis for a graduate course for a wide range of computational mathematics and physics students.” (Sebastian Reich, SIAM Review, Vol. 52 (1), 2010)"About this title" may belong to another edition of this title.
- PublisherSpringer
- Publication date2007
- ISBN 10 3540680942
- ISBN 13 9783540680949
- BindingHardcover
- Number of pages488
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Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications
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Springer-Verlag Berlin and Heidelberg GmbH & Co. K, 2007
ISBN 10: 3540680942
ISBN 13: 9783540680949
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