Quantum dynamics in classical constant-temperature baths.
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Date
2012
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Abstract
In this dissertation the formulation of various integration algorithms is studied, with a view
to simulate quantum-classical systems in contact with a thermal bath. In particular focus
is given to the constant temperature dynamics of the Nos e-Hoover, Nos e-Hoover Chain
and Nos e-Hoover Power thermostat schemes. Through the use of the time symmetric
Trotter factorisation of the Liouville operator, algorithms are derived that are both time-reversible
and measure-preserving. The efficiency of these algorithms is tested via the
constant temperature simulation of a low-dimensional harmonic system. In addition The
Nos e-Hoover Power thermostat was then extended to the quantum-classical case. The
damping of a tunnelling spin coupled to a thermalised harmonic mode was simulated and
the results are presented.
Description
Thesis (M.Sc.)-University of KwaZulu-Natal, Pietermaritzburg, 2012.
Keywords
Quantum theory., Theses--Physics.