The scientific activity of the group covers a large area of (theoretical) thematics expanding over calculations of ground state electronic structures in grain boundaries/surfaces/interfaces to simulation of inner-shell processes in atomic, molecular and solid-state systems. Each member of the group brings a different expertise in simulations. The sharing of these different expertises enriches the collaborations within the group and favors fruitful collaborations with local experimental groups at LCPMR or SOLEIL and international groups (ESRF, Berlin).

We cover the following fields of research:

I- Inner-shell processes and dynamics on atomic and molecular systems (Theory)

  • One-photon processes: Absorption (NEXAFS, K-1V), Ionization (K-1, K-2, K-1K-1), Ionization/Excitation, (K-2V) in gas phase.

  • Two-photon processes: Elastic and inelastic x-ray Raman Scattering; Pump(Raman chirped adiabatic passage)-probe X

  • Electronic Decay: Auger/Interatomic Coulombic Decay

  • Vibronic effects: Calculations of Franck-Condon and higher order vibrational profiles

II- Surfaces and Interfaces modelisation (Theory)

  • Ab-initio density-functional simulations of grain boundaries, oxide surfaces/interfaces

  • Thermodynamics properties of adsorbed molecular organic compounds on Si(100)-2x1 (Thermal switch)

III- Spectroscopy on solid state physics (Experiment and Theory)

  • Electronic structure of solids wih reduced dimensionality studied by Near-Edge X-ray Absorption Fine Structure (NEXAFS) and Resonant Inelastic X-ray Scattering (RIXS)