"Scope ""Energy Materials. In this project we develop new concepts for building a novel theoretical framework (the ab-initio non-equilibrium dynamical modelling tool”) for understanding, identifying, and quantifying the different contributions to energy harvesting and storage as well as describing transport mechanisms in natural light harvesting complexes, photovoltaic materials, fluorescent proteins and artificial (nanostructured) devices by means of theories of open quantum systems, non-equilibrium processes and electronic structure. We address cutting-edge applications along three major scientific challenges: i) characterize matter out of equilibrium, ii) control material processes at the electronic level and tailor material properties, iii) master energy and information on the nanoscale. The long-term goal is developing a set of theoretical tools for the quantitative prediction of energy transfer phenomena in real systems.
We will provide answers to the following questions: What are the design principles from the environment-assisted quantum transport in photosynthetic organisms that can be transferred to nanostructured materials such as organic photovoltaic materials and biomimetic materials? What are the fundamental limits of excitonic transport properties such as exciton diffusion lengths and recombination rates? What is the role of quantum coherence in the energy transport in photosynthetic complexes and photovoltaic materials? What is the role of spatial confinement in water and proton transfer through porous membranes (nano-capillarity)?
The ground-breaking nature of the project lies in being the first systematic development and application of the theories of open quantum systems and quantum optimal control within an ab-initio framework (time-dependent-density functional theory). The project will open new methodological, applicative and theoretical horizons of research."
Fields of science
Call for proposal
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