Postdoctoral researcher (M/F) in theoretical chemistry for the design of energy materials for space propulsion

Job Description

Missions

Recruited by the CNRS, the 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:
– designing a suitable methodology for exploring the energy landscape of a ternary phase diagram and developing multi-objective approaches for the design of materials intended for space propulsion;
– predicting thermodynamically stable and metastable crystalline compounds;
– developing and adapting an algorithm based on a metaheuristic under structural constraints (evolutionary, minima-hopping, etc.);
- Determining electronic structures, thermodynamic, dynamic (phonon), and mechanical properties; performing molecular dynamics simulations (DFT/MLIP, NpT and NVT ensembles); and exploiting the results;
- Presentation of results obtained via regular reports, at conferences, and in scientific publications;
- Installation and monitoring of calculation codes on GENCI computing centers and the local IC2MP cluster;
- Co-writing applications for the allocation of computing resources at European level; - Participating in the coordination of the IC2MP applied quantum chemistry group and the consortium associated with the CNRS-CNES project and those of the ANR applied quantum chemistry research group (interactions in English);
- Supervising student interns.

Your Profil

Skills

- PhD in theoretical chemistry applied to materials, materials physics, or computer science/applied mathematics;
- Solid experience in at least one crystal structure prediction (CSP) code such as XtalOpt, USPEX, Calypso, MAGUS, or Minima-Hopping, etc., and/or in-depth knowledge of the implemented methodology (deployed metaheuristics);
- Expertise in DFT applied to periodic systems (e.g., CASTEP, VASP, Quantum ESPRESSO, xtb, etc.) and in machine learning potential approaches (MLIP);
- 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

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