Year: 2013
Type: dissertation
Abstract: In this dissertation the formulation of various integration algorithms is studied, with a view \nto simulate quantum-classical systems in contact with a thermal bath. In particular focus \nis given to the constant temperature dynamics of the Nos e-Hoover, Nos e-Hoover Chain \nand Nos e-Hoover Power thermostat schemes. Through the use of the time symmetric \nTrotter factorisation of the Liouville operator, algorithms are derived that are both time-reversible \nand measure-preserving. The efficiency of these algorithms is tested via the \nconstant temperature simulation of a low-dimensional harmonic system. In addition The \nNos e-Hoover Power thermostat was then extended to the quantum-classical case. The \ndamping of a tunnelling spin coupled to a thermalised harmonic mode was simulated and \nthe results are presented.
Author: Nkosinathi Dlamini
Language: English
Subfield: Numerical Analysis
Field: Mathematics
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2166125950