Nonequilibrium dynamics at the nanoscale: Lessons from simple models

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Our objective is to provide physical insight on the underlying mechanisms of electronic and nonelectronic transport in condensed phases. Physical processes of interest are rather complex, including electron transmission in DNA, a process playing a critical role in mutagenesis, energy transfer in proteins, correlating with conformational dynamics and reactivity, and charge transfer in molecular electronic circuits. Rather than simulating in details such scenarios, we adopt here a minimal approach, aiming in capturing the essential dynamical characteristics within elementary models. We plan to formulate and implement numerically exact approaches for simulating the dynamics of fundamental nonequilibrium many-body quantum models, and to develop approximate tools, for treating more involved setups. The methods will be applied for describing charge and energy transport processes in molecules, elucidating, e.g., vibrational effects in electronic conduction, current-induced cooling of molecular devices, and the ballistic-diffusive turnover in thermal conduction. The proposed research lies at the interface between pure theory, aiming in the development of first-principles approaches for treating nonequilibrium dynamics of many-body quantum systems, and practical applications, considering actual challenges in molecular machinery. This will contribute to the advancement of knowledge in science, and to the development of nanoscience research in Canada.