Modeling and Calculation
Keywords
- Machine learning
- DFT
- Phonon calculation
- Calphad
- Cluster expansion
- Magnetism
- Microstructures
- Monte Carlo simulation
- Crystallographic structure
- Electronic structure
- Thermodynamics
Group leader
Members
Non permanent researchers
Scientific activities
The group’s activities focus on the development and use of numerical methods for the modelling of properties and mechanisms in materials science, not only for their fundamental understanding but also to guide the development of new materials according to desired properties.
Multi-scale studies are carried out by coupling different methodologies such as thermodynamic modelling or Monte Carlo simulation, electronic structure calculations by first principles or by more empirical approaches. Aiming at both inorganic and organic chemistry studies, different methods are used in a non-exhaustive way:
- Development of quantum chemistry codes for the adsorption of molecules
- Alloy design by combinatorial screening
- Modelling of X-ray absorption spectra
- Modelling of the magnetic properties of nanostructured materials
- Thermodynamic modelling of phase diagrams
- Calculation of electronic structure and vibration of molecules and solids
- Numerical simulation by finite elements
- Analysis of diffusion paths in solids
- Supervised machine learning
Illustrations
Equilibre de phases
Accès aux supercalculateurs
