Texts in Computational Science and Engineering

Numerical Simulation in Molecular Dynamics

Numerics, Algorithms, Parallelization, Applications

Authors: Griebel, Michael, Knapek, Stephan, Zumbusch, Gerhard

  • 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
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eBook $54.99
price for USA (gross)
  • ISBN 978-3-540-68095-6
  • Digitally watermarked, DRM-free
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  • Immediate eBook download after purchase
Hardcover $69.99
price for USA
  • ISBN 978-3-540-68094-9
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  • Usually dispatched within 3 to 5 business days.
Softcover $69.99
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  • ISBN 978-3-642-08776-9
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this Textbook

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.

Reviews

From the reviews:

“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)

Table of contents (10 chapters)

Buy this book

eBook $54.99
price for USA (gross)
  • ISBN 978-3-540-68095-6
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $69.99
price for USA
  • ISBN 978-3-540-68094-9
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $69.99
price for USA
  • ISBN 978-3-642-08776-9
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Numerical Simulation in Molecular Dynamics
Book Subtitle
Numerics, Algorithms, Parallelization, Applications
Authors
Series Title
Texts in Computational Science and Engineering
Series Volume
5
Copyright
2007
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-540-68095-6
DOI
10.1007/978-3-540-68095-6
Hardcover ISBN
978-3-540-68094-9
Softcover ISBN
978-3-642-08776-9
Series ISSN
1611-0994
Edition Number
1
Number of Pages
XII, 476
Number of Illustrations and Tables
137 b/w illustrations, 43 illustrations in colour
Topics