Measure-preserving and time-reversible integration algorithms for constant temperature molecular dynamics.
| dc.contributor.advisor | Sergi, Alessandro. | |
| dc.contributor.author | Obaga, Emmanuel Omboga. | |
| dc.date.accessioned | 2013-05-16T13:01:15Z | |
| dc.date.available | 2013-05-16T13:01:15Z | |
| dc.date.created | 2011 | |
| dc.date.issued | 2011 | |
| dc.description | Thesis (M.Sc.)-University of KwaZulu-Natal, Pietermaritzburg, 2011. | en |
| dc.description.abstract | 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 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.identifier.uri | http://hdl.handle.net/10413/8896 | |
| dc.language.iso | en | en |
| dc.subject | Molecular dynamics. | en |
| dc.subject | Mathematical physics. | en |
| dc.subject | Physics--Computer simulation. | en |
| dc.subject | Theses--Physics. | en |
| dc.title | Measure-preserving and time-reversible integration algorithms for constant temperature molecular dynamics. | en |
| dc.type | Thesis | en |