ERC DYNamo (Advanced-grant): "Dynamical processes in open quantum systems: pushing the frontiers of theoretical spectroscopy"

European Union

Status: finished project
Contract Number:
ERC-2010-AdG_20100224

 

 

 

The evaluation of the project was made in the Panel PE4 - Physical and Analytical Chemical sciences. The second panel was PE3 Condensed matter physics: structure, electronic properties, fluids, nanosciences.

In contrast to the concept of emerging physical properties of materials embodied very nicely in P.W. Anderson's statement “More is different”1 the DYNamo project will concentrate on different length and time-scales and focus on the idea of “Small is different” addressing fundamental features that are directly related to the quantum nature of the material. The project will develop and use non-conventional theoretical approaches for ground-breaking applications along three major scientific challenges2: 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 to propose new devices with capabilities rivalling those of living things (biomimetic materials). Understanding the fundamental processes that plants use to turn light into energy is a key way of securing cheap emission-free energy in the future.

More specifically, we aim to develop theoretical concepts and tools 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 the theories of open quantum systems out of equilibrium and electronic structure. The long-term goal is developing a framework of theoretical tools for the quantitative prediction of energy transfer phenomena in real systems. Achieving a “first-principles spatially and time-resolved multi-scale-spectroscopic modelling tool for arbitrary open quantum-systems in and out-of-equilibrium” not only means meeting the challenges of clean energy solutions, but many other old and new challenges appearing in material science, chemistry, biomedicine, and nanotechnology as well.

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Objectives

Scope: “Energy Materials”. In this project we develop new concepts for building a novel theoretical framework 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 andphotovoltaic 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 (OQS) and quantum optimal control (QOC) within an ab-initio framework (time-dependent-density functional theory, TDDFT). The project will open new methodological, applicative and theoretical horizons of research:
Theory: We propose a new theoretical scheme from combining non-equilibrium OQS and QOC theory within TDDFT: creating “the ab-initio non-equilibrium dynamical modelling tool”.
Method: New and non-conventional numerical tools and algorithms to be implemented in the OCTOPUS code and made freely available to the scientific community (peta/exa-flop high-performance computing)
Applications: The methods and algorithms developed will be applied to answer fundamental questions and help to design materials with given functionalities: photosynthesis, photovoltaics, florescent proteins, and nano-capillarity. They require modelling of systems of a size that has never been attempted by ab-initio approaches, so there is a considerable amount of risk, however we are confident that our objectives are ambitious, but attainable.

Materials are the basis for prosperity of our society. Advancements in new technologies, including the pressing need for energy conservation, storage, and conversion, require new materials with tailored properties. The light-conversion process in photovoltaic devices (“artificial photosynthesis”) or photocatalytic
water splitting cells (a carbon neutral way to produce hydrogen for a “hydrogen-based economy”) takes place on the atomic or molecular scale. Current experimental techniques, however, lack the necessary resolution or the data is convoluted by intrinsic or extrinsic factors (temperature, defects, impurities, solvents, etc.). Therefore, many open questions in the fundamental understanding of photovoltaic and photocatalytic processes remain, whose resolution would expedite progress in device design. This is the domain of theoretical spectroscopy and in particular this project - the domain of quantum mechanical calculations of elementary excitations on the atomic scale allowing unprecedented control over the microscopic world. The last years have seen a major evolution in our ability to describe the excited states of solids and nanostructures4. However to face the challenge of understanding materials for energy applications an abinito theory for the description and control of open-quantum-systems (in and out of equilibrium) needs to be developed. This theory is only at its infancy and a lot of basic science is still required in order to achieve real technological applications.

The objective of DYNamo is to develop a predictive and computationally efficient formalism for an ab-initio approach to decoherence and dissipation in out-of-equilibrium many-body systems. The route to achieve this goal is twofold: i) fundamental theoretical developments to provide the new framework, within time-dependent density functional theory (TDDFT), for the ab-initio description of open-quantum systems (OQS) and their quantum optimal control (QOC), ii) to lay the foundations for a bottom-up approach to calculate and control the excited state dynamics of large molecular systems interacting with their environment, with an emphasis on biological and energetic applications. The project will develop and use non-conventional theoretical approaches for ground-breaking 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(biomimetic materials).
We will answer 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?
What are the fundamental limits of excitonic transport properties such as exciton diffusion lengths and recombination rates? Can those be controlled? What is the role of quantum coherence in the energy transport in photosynthetic complexes, photovoltaic materials and fluorescent proteins? What is the role of spatial confinement in water and proton transfer through porous membranes (nano-capillarity)? The specific objectives to address those questions and to develop a theoretical framework for the quantitative prediction of energy transfer phenomena are summarised in the table below and in Figure 1
(http://nano-bio.ehu.es/system/files/private/objetivos_erc_figura_1_0.pdf)

Press

ERC DYNamo press clippings

video about ERC DYNamo project, by University of the Basque Country, UPV/EHU (Spanish)

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