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Molecular Dynamics

With Deterministic and Stochastic Numerical Methods

Ben Leimkuhler; Charles Matthews

978-3-319-16375-8

2015
Edition 1
- Describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods
- Provides precise statements regarding different numerical procedures which enables selection of the best method for a given problem
- Although it is aimed at a broad audience and presumes only basic mathematical preparation, the book presents the relevant theory of Hamiltonian mechanics and stochastic differential equations
- Coverage is provided of symplectic numerical methods, constraints and rigid bodies, Langevin dynamics, thermostats and barostats, multiple time-stepping, and the dissipative particle dynamics method
- Includes supplementary material: sn.pub/extras
€419

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