Numerical Simulation in Molecular Dynamics : Numerics, Algorithms, Parallelization, Applications /
By: Griebel, Michael [author.].
Contributor(s): Zumbusch, Gerhard [author.] | Knapek, Stephan [author.] | SpringerLink (Online service).
Material type:
BookSeries: Texts in Computational Science and Engineering: 5Publisher: Berlin, Heidelberg : Springer Berlin Heidelberg, 2007.Description: XII, 476 p. 180 illus., 43 illus. in color. online resource.Content type: text Media type: computer Carrier type: online resourceISBN: 9783540680956.Subject(s): Chemistry | Chemometrics | Physical chemistry | Computer simulation | Computer mathematics | Numerical analysis | Physics | Chemistry | Physical Chemistry | Simulation and Modeling | Computational Science and Engineering | Numerical Analysis | Math. Applications in Chemistry | Theoretical, Mathematical and Computational PhysicsDDC classification: 541 Online resources: Click here to access online | Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
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E books
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PK Kelkar Library, IIT Kanpur | Available | EBK9334 |
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.
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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