Project description
Molecular spectroscopy takes a great leap forward
Squeezing light into ultra-confined spaces enables a radical increase in the spatial and temporal resolution of spectroscopy. The EU-funded NanoLight-QD project is an interdisciplinary collaboration aiming to advance state-of-the-art molecular spectroscopy techniques. The project will conduct ab initio computer simulations to observe and increase understanding of a molecule's normal modes of vibration and electron dynamics in 2D materials. To confine light at the nanoscale, researchers will optimise the shape and arrangement of plasmonic nanostructures using artificial intelligence. The latter will help increase the speed and accuracy of computing electron densities and estimating how light flows around nanoparticles, which are now computed by the density functional theory and Maxwell’s equations.
Objective
This is a project that explores the interface among nanooptics, nanomaterials and molecular spectroscopy. This project will be developed in collaboration with three top experimental groups at different research institutions, and will be carried out by Dr. Franco Bonafé under the supervision of Prof. Dr. Angel Rubio, Director of the Theory Department of MPSD.
The main goal of the project is to demonstrate that the spatial and temporal resolution of different spectroscopies can be improved by utilizing the ultra-strong confinement of structured light down to the nanoscale. To this purpose, we will optimize the shape and arrangement of plasmonic nanostructures using machine learning algorithms, combining real-time time-dependent density functional theory simulations coupled fully self-consistently to Maxwell's equations. The work is divided into three main parts with clear interdependent tasks and goals, namely: 1) geometry optimization of plasmonic nanostructures to enhance the confinement of light, and its application in photoelectron emission; 2) development of a frequency-domain linear-response technique to increase the resolution of tip-enhanced Raman spectra of molecular vibrations in nanocavities; and 3) study of near-field structured light for attosecond photoelectron spectra of 2D materials. Our predictions will be experimentally tested by our network of experimental groups.
Overall, the aim of the project is to push the limits of state-of-the-art molecular spectroscopy techniques by ab initio computer simulations, increasing our ability to understand the properties of matter both at the scales of molecular vibrations and of attosecond electron dynamics in 2D materials. The researcher will clearly benefit from gaining training in non-equilibrium ab initio methods and from the world-wide top level network of experimental collaborators, that will bring him to a new stage in his career towards becoming an independent group leader in theoretical spectroscopy.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques.
- engineering and technologynanotechnologynano-materialstwo-dimensional nanostructures
- natural sciencesmathematicspure mathematicsgeometry
- natural sciencescomputer and information sciencesartificial intelligencemachine learning
- natural sciencesphysical sciencesopticsspectroscopy
- natural sciencesmathematicsapplied mathematicsmathematical model
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Programme(s)
Funding Scheme
MSCA-IF-EF-ST - Standard EFCoordinator
80539 Munchen
Germany