Understanding energy transfer at the molecular scale is both essential for the design of novel molecular level devices and vital for uncovering the fundamental properties of non-equilibrium open quantum systems. In this thesis, we first establish the connection between molecular scale devices -- molecular electronics and phononics -- and open quantum system models. We then develop theoretical tools to study various properties of these models. We extend the standard master equation method to calculate the steady state thermal current and conductance coefficients. We then study the scaling laws of the thermal current with molecular chain size and energy, and apply this tool to investigate the onset of nonlinear thermal current - temperature characteristics, thermal rectification and negative differential conductance. Our master equation technique is valid in the ``on-resonance" regime, referring to the situation in which bath modes in resonance with the subsystem modes are thermally populated. In the opposite ``off-resonance" limit, we develop the Energy Transfer Born-Oppenheimer method to obtain the thermal current scaling without the need to solve for the subsystem dynamics. Finally, we develop a mapping scheme that allows the dynamics of a class of open quantum systems containing coupled subsystems to be treated by considering the separate dynamics in different subsections of the Hilbert space. We combine this mapping scheme with path integral numerical simulations to explore the rich phenomenon of entanglement dynamics within a dissipative two-qubit model. The formalisms developed in this thesis could be applied for the study of energy transfer in different realizations, including molecular electronic junctions, donor-acceptor molecules, artificial solid state qubits and cold-atom lattices.
| Identifer | oai:union.ndltd.org:LACETR/oai:collectionscanada.gc.ca:OTU.1807/43760 |
| Date | 14 January 2014 |
| Creators | Yu, Xue |
| Contributors | Segal, Dvira |
| Source Sets | Library and Archives Canada ETDs Repository / Centre d'archives des thèses électroniques de Bibliothèque et Archives Canada |
| Language | en_ca |
| Detected Language | English |
| Type | Thesis |
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