Numerical Simulation in Molecular Dynamics : Numerics, Algorithms, Parallelization, Applications / by Michael Griebel, Gerhard Zumbusch, Stephan Knapek
(Texts in Computational Science and Engineering ; 5)
| データ種別 | 電子ブック |
|---|---|
| 出版者 | Berlin, Heidelberg : Springer Berlin Heidelberg |
| 出版年 | 2007 |
| 本文言語 | 英語 |
| 大きさ | XII, 476 p. 180 illus., 43 illus. in color : online resource |
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| 内容注記 | 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 |
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| 一般注記 | 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 |
| 著者標目 | *Griebel, Michael author Zumbusch, Gerhard author Knapek, Stephan author SpringerLink (Online service) |
| 件 名 | LCSH:Chemistry LCSH:Chemometrics LCSH:Physical chemistry LCSH:Computer simulation LCSH:Computer mathematics LCSH:Numerical analysis LCSH:Physics FREE:Chemistry FREE:Physical Chemistry FREE:Simulation and Modeling FREE:Computational Science and Engineering FREE:Numerical Analysis FREE:Math. Applications in Chemistry FREE:Theoretical, Mathematical and Computational Physics |
| 分 類 | DC23:541 |
| 巻冊次 | ISBN:9783540680956 
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| ISBN | 9783540680956 |
| URL | http://dx.doi.org/10.1007/978-3-540-68095-6 |
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