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Molecular Dynamics: With Deterministic and Stochastic Numerical Methods

Molecular Dynamics: With Deterministic and Stochastic Numerical Methods

Molecular Dynamics: With Deterministic and Stochastic Numerical Methods
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Molecular Dynamics: With Deterministic and Stochastic Numerical Methods Paperback - 2016

by Leimkuhler, Ben/ Matthews, Charles

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Description

Springer Verlag, 2016. Paperback. New. reprint edition. 465 pages. 9.25x6.10x1.10 inches.
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Details

  • Title Molecular Dynamics: With Deterministic and Stochastic Numerical Methods
  • Author Leimkuhler, Ben/ Matthews, Charles
  • Binding Paperback
  • Condition New
  • Pages 443
  • Volumes 1
  • Language ENG
  • Publisher Springer Verlag
  • Publication date 2016
  • Illustrated Yes
  • Features Illustrated
  • Bookseller's Inventory # x-3319353241
  • ISBN 9783319353241 / 3319353241
  • Weight 1.43 lbs (0.65 kg)
  • Dimensions 9.21 x 6.14 x 0.94 in (23.39 x 15.60 x 2.39 cm)
  • Category Mathematics
  • Dewey Decimal Code 519
  • Quantity available 2

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Reader reviews for Molecular Dynamics: With Deterministic and Stochastic Numerical Methods

From the rear cover

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.

About the author

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.

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