Strong light-matter interaction is now becoming an hot topic for the manipulation of molecular and materials properties.
In this context, opportunely designed optical devices (optical, superconductive or plasmonic cavities - Fig. 1) are used to confine light inducing
quantisation of the electromagnetic field and strong coupling between matter and photons.
This strong interaction brings to the formation of new hybrid states, called polaritons, having very different properties compared to the bare matter states.
Despite being very promising, realisation of matter control based on quantum fields is very challenging due to a complicated realisation and reproducibility of the experimental setting and by an incomplete
understanding of the physical phenomena lying at its foundations.
It is for this reason that theory represents a promising tool to shine light on the fundamental physics behind strong light-matter interaction.
Experiments aimed at the optical control of chemistry are mainly based on manipulation of electronic or vibrational properties of matter.
However, due to its electromagnetic nature light offers also the possibility to fine control magnetic properties of molecules.
The main goal of the QED-Spin project is to build new ab-initio methodologies to shade light on the fundamental physics behind optical manipulation of magnetic properties.
These theories will be used to investigate the effects induced by quantum field on the magnetic properties of molecules used in quantum computation, spin electronics, photochemical processes and exotic spectroscopies.
This challenge will be attacked by addressing the following objectives:
- Formal theory formulation, development and implementation of ab-initio methodologies for spin systems in quantum electrodynamics environments
- Study of the field induced effects on the spin properties of molecular systems used for quantum computing applications
- Study of the field induced effects on the intersystem crossing properties of molecules interesting for photochemical applications
- Developments of efficient techniques to include collective and relativistic effects crucial to obtain an accurate description of the system
- Development of embedding techniques to treat large spin systems coupled to quantum fields
- Formulation of the theory for the interaction between nuclear spins and quantum fields
- Simulation of NMR spectroscopy in quantum electrodynamics environments
The tools developed within this project will be made available to the entire scientific community through the open-source softwares eT and Pyscf.
