Molecular Dynamics

With Deterministic and Stochastic Numerical Methods

Autor: Ben Leimkuhler

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Legare: Carte broșată

Editura: Springer International Publishing AG

Disponibilitate: În depozitul extern

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This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulat...

Informații despre carte

Autor

Ben Leimkuhler

Limbă

engleză

Legare

Carte - Carte broșată

Publicat

2016

Pagini

443

EAN

9783319353241

ISBN

3319353241

Enbook ID

15193373

Editura

Springer International Publishing AG

Greutate

7022

Dimensiuni

155 x 235 x 22

Descriere completă

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.

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Molecular Dynamics

With Deterministic and Stochastic Numerical Methods

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