Numerical Simulation in Molecular Dynamics

Michael Griebel

ISBN 10: 3540680942 / ISBN 13: 9783540680949

Published by Springer Berlin Heidelberg, Springer Berlin Heidelberg Aug 2007, 2007

About this Item

Neuware -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.Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg 492 pp. Englisch.

Seller Inventory # 9783540680949

Bibliographic Details

• Title: Numerical Simulation in Molecular Dynamics
• Publisher: Springer Berlin Heidelberg, Springer Berlin Heidelberg Aug 2007
• Publication Date: 2007
• Language: English
• ISBN 10: 3540680942
• ISBN 13: 9783540680949
• Binding: Buch
• Condition: Neu
• Dimensions: 241W x 160H x 31D millimeters 241 millimeters width by 160 millimeters height by 31 millimeters depth
• Weight: 898 grams

About this title

Synopsis

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.

Review

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)