Molecular Dynamics

Name: Molecular Dynamics
SKU: 26132408
Price: 235.00 NZD
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With Deterministic and Stochastic Numerical Methods

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Format:

Paperback / softback

Series:

Interdisciplinary Applied Mathematics

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Description

This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping,and the dissipative particle dynamics method.

Author Biography:

Benedict Leimkuhler has worked extensively for more than two decades on the study of molecular dynamics algorithms. He is the author of research publications on constrained molecular dynamics, temperature controls, stochastic molecular dynamics methods, quantum methods, and advanced integration strategies (multiple time-stepping, adaptive methods). He currently holds the Chair of Applied Mathematics at the University of Edinburgh, is a Fellow of the Royal Society of Edinburgh and a Fellow of the Institute of Mathematics and Its Applications, and is on the editorial boards of four journals. Charles Matthews obtained his PhD in applied mathematics from the University of Edinburgh, working in the area of numerical methods for stochastic differential equations. He has published research in both chemical physics and mathematics journals on discretization problems in molecular dynamics. He currently is a research staff member in the Department of Statistics at the University of Chicago, investigating sampling methodologies for molecular simulation and the modelling of power networks.

Release date NZ

October 9th, 2016

Author

Audience

Professional & Vocational

Edition

Softcover reprint of the original 1st ed. 2015

Illustrations

71 Illustrations, color; 24 Illustrations, black and white; XXII, 443 p. 95 illus., 71 illus. in color.

Pages

443

Series

Interdisciplinary Applied Mathematics

Dimensions

155x235x24

ISBN-13

9783319353241

Product ID

26132408

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