Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications: 5 - Brossura

Griebel, Michael; Knapek, Stephan; Zumbusch, Gerhard

Brossura

ISBN 10: 3642087760 ISBN 13: 9783642087769

Casa editrice: Springer, 2010

Riassunto

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.

Su questo libro

Recensione

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)

Contenuti

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.

Dettagli dell?edizione

• Editore: Springer
• Data di pubblicazione: 2010
• Lingua: Inglese
• ISBN 10: 3642087760
• ISBN 13: 9783642087769
• Rilegatura: Copertina flessibile
• Numero di pagine: 488
• Contatto del produttore: non disponibile
• Persona responsabile: CMN Printpool Inh. Mathis Neumann; https://www.also.com/ec/cms5/en_6000/6000/index.jsp; ; Friedrich-Karl-Str. 9; Hamburg; Germania