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Molecular dynamics: with deterministic and stochastic numerical methods
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 wid...
Autores principales: | , |
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Lenguaje: | eng |
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Springer
2015
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Acceso en línea: | https://dx.doi.org/10.1007/978-3-319-16375-8 http://cds.cern.ch/record/2021026 |
_version_ | 1780946882526183424 |
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author | Leimkuhler, Ben Matthews, Charles |
author_facet | Leimkuhler, Ben Matthews, Charles |
author_sort | Leimkuhler, Ben |
collection | CERN |
description | 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. . |
id | cern-2021026 |
institution | Organización Europea para la Investigación Nuclear |
language | eng |
publishDate | 2015 |
publisher | Springer |
record_format | invenio |
spelling | cern-20210262021-04-21T20:16:44Zdoi:10.1007/978-3-319-16375-8http://cds.cern.ch/record/2021026engLeimkuhler, BenMatthews, CharlesMolecular dynamics: with deterministic and stochastic numerical methodsMathematical Physics and MathematicsThis 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. .Springeroai:cds.cern.ch:20210262015 |
spellingShingle | Mathematical Physics and Mathematics Leimkuhler, Ben Matthews, Charles Molecular dynamics: with deterministic and stochastic numerical methods |
title | Molecular dynamics: with deterministic and stochastic numerical methods |
title_full | Molecular dynamics: with deterministic and stochastic numerical methods |
title_fullStr | Molecular dynamics: with deterministic and stochastic numerical methods |
title_full_unstemmed | Molecular dynamics: with deterministic and stochastic numerical methods |
title_short | Molecular dynamics: with deterministic and stochastic numerical methods |
title_sort | molecular dynamics: with deterministic and stochastic numerical methods |
topic | Mathematical Physics and Mathematics |
url | https://dx.doi.org/10.1007/978-3-319-16375-8 http://cds.cern.ch/record/2021026 |
work_keys_str_mv | AT leimkuhlerben moleculardynamicswithdeterministicandstochasticnumericalmethods AT matthewscharles moleculardynamicswithdeterministicandstochasticnumericalmethods |