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＜電子ブック＞
Molecular Dynamics : With Deterministic and Stochastic Numerical Methods / by Ben Leimkuhler, Charles Matthews
(Interdisciplinary Applied Mathematics. ISSN:21969973 ; 39)

版	1st ed. 2015.
出版者	(Cham : Springer International Publishing : Imprint: Springer)
出版年	2015
本文言語	英語
大きさ	XXII, 443 p. 95 illus., 71 illus. in color : online resource
著者標目	*Leimkuhler, Ben author Matthews, Charles author SpringerLink (Online service)
件　名	LCSH:Mathematics LCSH:Biomathematics FREE:Applications of Mathematics FREE:Mathematical and Computational Biology
一般注記	1.Introduction -- 2.Numerical Integrators -- 3.Analyzing Geometric Integrators -- 4.The Stability Threshold -- 5.Phase Space Distributions and Microcanonical Averages -- 6. The Canonical Distribution and Stochastic Differential Equations -- 7. Numerical Methods for Stochastic Molecular Dynamics -- 8. Extended Variable Methods -- References -- Index 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. HTTP:URL=https://doi.org/10.1007/978-3-319-16375-8

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