Measure-preserving and time-reversible integration algorithms for constant temperature molecular dynamics.
This thesis concerns the formulation of integration algorithms for non-Hamiltonian molecular dynamics simulation at constant temperature. In particular, the constant temperature dynamics of the Nosé-Hoover, Nosé-Hoover chain, and Bulgac-Kusnezov thermostats are studied. In all cases, the equilibrium...
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| Language: | en |
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2013
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| Online Access: | http://hdl.handle.net/10413/8896 |