Overview
- Describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods
- Provides precise statements regarding different numerical procedures which enables selection of the best method for a given problem
- Although it is aimed at a broad audience and presumes only basic mathematical preparation, the book presents the relevant theory of Hamiltonian mechanics and stochastic differential equations
- Coverage is provided of symplectic numerical methods, constraints and rigid bodies, Langevin dynamics, thermostats and barostats, multiple time-stepping, and the dissipative particle dynamics method
- Includes supplementary material: sn.pub/extras
Part of the book series: Interdisciplinary Applied Mathematics (IAM, volume 39)
Access this book
Tax calculation will be finalised at checkout
Other ways to access
Table of contents (8 chapters)
Keywords
About this book
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.
Reviews
Authors and Affiliations
About the authors
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.
Bibliographic Information
Book Title: Molecular Dynamics
Book Subtitle: With Deterministic and Stochastic Numerical Methods
Authors: Ben Leimkuhler, Charles Matthews
Series Title: Interdisciplinary Applied Mathematics
DOI: https://doi.org/10.1007/978-3-319-16375-8
Publisher: Springer Cham
eBook Packages: Mathematics and Statistics, Mathematics and Statistics (R0)
Copyright Information: Springer International Publishing Switzerland 2015
Hardcover ISBN: 978-3-319-16374-1Published: 02 June 2015
Softcover ISBN: 978-3-319-35324-1Published: 09 October 2016
eBook ISBN: 978-3-319-16375-8Published: 18 May 2015
Series ISSN: 0939-6047
Series E-ISSN: 2196-9973
Edition Number: 1
Number of Pages: XXII, 443
Number of Illustrations: 24 b/w illustrations, 71 illustrations in colour
Topics: Applications of Mathematics, Mathematical and Computational Biology