Molecular Dynamics: With Deterministic and Stochastic Numerical Methods: 39 (Interdisciplinary Applied Mathematics) - Tapa dura

Leimkuhler, Ben; Matthews, Charles

 
9783319163741: Molecular Dynamics: With Deterministic and Stochastic Numerical Methods: 39 (Interdisciplinary Applied Mathematics)
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ISBN 10: 3319163744 ISBN 13: 9783319163741
Editorial: Springer, 2015

Sinopsis

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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Acerca del autor

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.

De la contraportada

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. 

"Sobre este título" puede pertenecer a otra edición de este libro.

Editorial
Springer
Año de publicación
2015
Idioma
Inglés
ISBN 10 
3319163744
ISBN 13 
9783319163741
Encuadernación
Tapa dura
Número de páginas
468
Contacto del fabricante
no disponible
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9783319353241: Molecular Dynamics: With Deterministic and Stochastic Numerical Methods: 39 (Interdisciplinary Applied Mathematics)

Edición Destacada

ISBN 10:  3319353241 ISBN 13:  9783319353241
Editorial: Springer, 2016
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