Postdoctoral researcher (M/F) in theoretical chemistry – AI, DFT calculations & materials

Job Description

Missions

Recruited by the CNRS, the postdoctoral researcher will be responsible for contributing to the development of advanced methodologies for predicting crystal structures (CSP) based solely on their chemical composition and atomistic modeling of materials.

Activity

The main activities will include:
– adapting the generative LegoXtal code to the design of MOF coordination polymers and porous materials by assembling elementary molecular bricks in the generation of 3D crystalline structures;
– depending on the candidate's profile, implementing machine learning methods (AI & machine learning) for the analysis of physicochemical data from the hpmat.org database of materials under pressure, with a view to identifying and formalizing rules and concepts;
- Applying the DFT/MLIP “Crystal Structure Prediction CSP” methodology to various issues addressed by the research group (depending on the profile, materials under pressure, MOF coordination polymer design, multi-objective optimization Tc/HEDM/reactivity, etc.).
- Calculating the electronic structures of configurations generated in silico as well as their thermodynamic, dynamic (phonon), and mechanical properties, and performing DFT/MLIP NpT and NVT molecular dynamics simulations.
- Analyzing and exploiting the results, as well as writing activity reports and scientific publications and presenting the results at conferences and working groups.
- Installing, maintaining, and monitoring calculation codes on GENCI platforms and our local CPU and GPU clusters; implementing Python tools for automating CSP/DFT calculations;
- Participation in the scientific activities of the Applied Quantum Chemistry group (IC2MP) and the research project consortium (e.g., PRC ANR OpenBar, MagDesign, TcPredictor);
- Supervision of students on research internships.

Your Profil

Skills

- PhD in theoretical chemistry applied to materials, materials physics, or computer science/applied mathematics;
- Solid experience in DFT applied to periodic systems (codes such as CASTEP, VASP, Quantum ESPRESSO, xtb, etc.) and in Machine-Learned Potentials (MLIP) approaches;
- Excellent command of Python programming languages (and ideally C++ or Fortran) as well as the Unix/Linux environment;
- Good command of scientific English, both written and spoken (certified level).

Your Work Environment

The work will be carried out at the CNRS – Institute of Chemistry of Environments and Materials in Poitiers (IC2MP, UMR CNRS 7285), within the Applied Quantum Chemistry group of the Catalysis and Unconventional Environments team (https://ic2mp.labo.univ-poitiers.fr/).

Compensation and benefits

Compensation

Between €3,041.58 and €3,467.33 gross monthly depending on experience

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

The research professions