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Molecular dynamicswith deterministic...

Leimkuhler, Ben.

Molecular dynamicswith deterministic and stochastic numerical methods /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Molecular dynamicsby Ben Leimkuhler, Charles Matthews.
其他題名:	with deterministic and stochastic numerical methods /
作者:	Leimkuhler, Ben.
其他作者:	Matthews, Charles.
出版者:	Cham :Springer International Publishing :2015.
面頁冊數:	xxii, 443 p. :ill. (some col.), digital ;24 cm.
Contained By:	Springer eBooks
標題:	Molecular dynamics.
電子資源:	http://dx.doi.org/10.1007/978-3-319-16375-8
ISBN:	9783319163758 (electronic bk.)

Molecular dynamicswith deterministic and stochastic numerical methods /
Leimkuhler, Ben.

Molecular dynamicswith deterministic and stochastic numerical methods /[electronic resource] :by Ben Leimkuhler, Charles Matthews. - Cham :Springer International Publishing :2015. - xxii, 443 p. :ill. (some col.), digital ;24 cm. - Interdisciplinary applied mathematics,390939-6047 ;. - Interdisciplinary applied mathematics ;v. 21..

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.

ISBN: 9783319163758 (electronic bk.)

Standard No.: 10.1007/978-3-319-16375-8doiSubjects--Topical Terms:

194321
Molecular dynamics.

LC Class. No.: QP517.M65

Dewey Class. No.: 541.394

Molecular dynamicswith deterministic and stochastic numerical methods /
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520 $a 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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