Context
The Institut Laue-Langevin (ILL), situated in Grenoble, France, is Europe's leading research facility for scientific research using neutrons. Every year, we host over 2000 visits by scientists, who come to the Institute to carry out world-class research.
The ILL’s Scientific Computing group (CS) develops and maintains software tools for data reduction, analysis, and atomistic simulations. These tools are grouped together on a numerical platform which integrates Classical Molecular Dynamics and first-principles simulation packages (Ab-initio, DFT); the simulations are performed on a high-performance computing (HPC) cluster.
As part of the ILL's Science Strategy, the CS Group is involved in providing scientists with state-of-the-art numerical tools, incorporating in particular new approaches based on artificial intelligence. In the same context, a number of issues of high societal interest have been identified, one of which relates to batteries: the ILL’s “Battery Hub” is a priority research programme in which the CS group provides simulation support for neutron spectroscopy studies, in other words support for experiments that will be conducted on the instrument suite of the ILL’s Spectroscopy group.
Your tasks
Although you will be a member of the Scientific Computing group (CS), a significant part of your work will relate to the research topics addressed by the Spectroscopy group, which is responsible for all of the ILL’s neutron spectrometers.
- IPAD Platform Development: You will support the development of the IPAD platform (Integrated Platform for Analysing Data), working closely with scientists and ILL internal teams (IT, SCI, DS) as well as external partners (University of Oslo - Hylleraas Center). This role requires a strong understanding of scientists' needs and the various aspects of neutron scattering data reduction and analysis.
- Battery Hub - Simulation Activities: You will contribute to the scientific developments within the Battery Hub, with a focus on atomistic simulations (Classical MD, Ab-initio, DFT) running on the ILL's HPC cluster. In this capacity, you will be responsible for coordinating, initiating, and supporting simulation projects within the Hub, in particular those requiring expertise in spectroscopy.
- IN1-Lagrange — User Support: You will help to develop new methods for analysing data and conducting experiments on the IN1-Lagrange spectrometer (AI-Machine Learning, Bayesian analysis, etc.). In this role, you will provide experimental support to external users of this instrument (by acting as Local Contact).
Your profile
- PhD in physics, chemistry or a related field.
- Programming skills are essential (Python and/or other scientific computing languages), together with a solid experience of working with DFT software (such as VASP, Quantum ESPRESSO and CP2K) for the study of condensed matter.
- Knowledge of artificial intelligence, and in particular machine learning, would be an advantage.
- Experience in spectroscopy techniques (particularly vibrational spectroscopy) would be a plus.
- Knowledge of battery-related problems and materials would be welcome.
