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Chemistry - Physical Chemistry | Numerical Simulation in Molecular Dynamics - Numerics, Algorithms, Parallelization, Applications

Numerical Simulation in Molecular Dynamics

Numerics, Algorithms, Parallelization, Applications

Griebel, Michael, Knapek, Stephan, Zumbusch, Gerhard

2007, XII, 476 p. 180 illus., 43 illus. in color.

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  • Presents in detail both the necessary numerical methods and techniques Illustrates the aspects of modeling, discretization, algorithms and their parallel implementation with MPI on computer systems
  • Offers detailed explanations of the different steps of numerical simulation

Particle models play an important role in many applications in physics, chemistry and biology. These can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail the necessary numerical methods, the theoretical background and foundations and the techniques involved, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates such aspects as modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text goes on to offer detailed explanations of the different steps 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 step by step how to write programs capable of running successful experiments for molecular dynamics.

Content Level » Research

Keywords » algorithm - algorithms - computer - linear optimization - modeling - molecular dynamics - numerical methods - numerics - simulation

Related subjects » Chemistry - Computational Science & Engineering - Physical Chemistry - Theoretical, Mathematical & Computational Physics - Theoretical Computer Science

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