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dc.contributor.advisorSergi, Alessandro.
dc.creatorObaga, Emmanuel Omboga.
dc.date.accessioned2013-05-16T13:01:15Z
dc.date.available2013-05-16T13:01:15Z
dc.date.created2011
dc.date.issued2011
dc.identifier.urihttp://hdl.handle.net/10413/8896
dc.descriptionThesis (M.Sc.)-University of KwaZulu-Natal, Pietermaritzburg, 2011.en
dc.description.abstractThis 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 statistical mechanics and the integration algorithms have been formulated using non-Hamiltonian brackets in phase space. A systematic approach has been followed in deriving numerically stable and efficient algorithms. Starting from a set of equations of motion, time-reversible algorithms have been formulated through the time-symmetric Trotter factorization of the Liouville propagator. Such a time-symmetric factorization can be combined with the underlying non- Hamiltonian bracket-structure of the Liouville operator, preserving the measure of phase space. In this latter case, algorithms that are both time-reversible and measure-preserving can be obtained. Constant temperature simulations of low-dimensional harmonic systems have been performed in order to illustrate the accuracy and the efficiency of the algorithms presented in this thesis.en
dc.language.isoenen
dc.subjectMolecular dynamics.en
dc.subjectMathematical physics.en
dc.subjectPhysics--Computer simulation.en
dc.subjectTheses--Physics.en
dc.titleMeasure-preserving and time-reversible integration algorithms for constant temperature molecular dynamics.en
dc.typeThesisen


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