Numerical Simulation in Molecular Dynamics Numerics, Algorithms, Parallelization, Applications için kapak resmi
Başlık:
Numerical Simulation in Molecular Dynamics Numerics, Algorithms, Parallelization, Applications
ISBNp:
9783540680956
Dil:
English
Standart Tanımlama:
10.1007/978-3-540-68095-6
Yayın Bilgileri:
Berlin, Heidelberg : Springer Berlin Heidelberg, 2007.
Fiziksel Tanımlama:
XII, 476 p. 180 illus., 43 illus. in color. online resource.
Seri:
Texts in Computational Science and Engineering, 5
İçerik:
Computer Simulation — a Key Technology -- From the Schrödinger Equation to Molecular Dynamics -- The Linked Cell Method for Short-Range Potentials -- Parallelization -- Extensions to More Complex Potentials and Molecules -- Time Integration Methods -- Mesh-Based Methods for Long-Range Potentials -- Tree Algorithms for Long-Range Potentials -- Applications from Biochemistry and Biophysics -- Prospects.
Özet:
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.

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