Several IRAMIS teams are involved in calculations of the electronic structure (ab-initio , tight binding, Hückel methods, etc…) and more generally in the modeling of matter at the atomic scale, which also includes more phenomenological methods (empirical potentials, model Hamiltonians, etc…)
These modeling tools are mainly developed and used in physics (spectroscopy, transport, magnetism), chemistry (reactivity, dynamics) and for the study of materials (diffusion, growth, defects).
The “Theoretical spectroscopy” research group within LSI – Irradiated Solid Laboratory (Contact: Lucia Reining) is part of the heart of the ETSF structure (European Theoretical Spectroscopy Facility).
The topic “Electronic structure and atomistic modelisation” within the SPEC/GMT group (Contact: Cyrille Barreteau) gathers 4 research axis:
- Structure ans dynamics
- Quantum chemistry
- Spectroscopy
- Transport , magnetism and correlations
