<電子ブック>
Molecular Dynamics : With Deterministic and Stochastic Numerical Methods

責任表示
著者
本文言語
出版者
出版年
出版地
関連情報
概要 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. .続きを見る
目次 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.
冊子版へのリンク
本文を見る Full text available from Springer Mathematics and Statistics eBooks 2015 English/International

詳細

レコードID
主題
SSID
eISBN
登録日 2020.06.27
更新日 2020.06.28