Numerical Simulation in Molecular Dynamics (eBook, PDF)

Numerical Simulation in Molecular Dynamics (eBook, PDF)

Numerics, Algorithms, Parallelization, Applications

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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 a...

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