Description du sujet de thèse

A PhD contract is being offered in the field of theoretical physical chemistry to develop a methodology for simulating the dynamics of low-energy electrons in matter. The aim is to gain a better understanding of how secondary electrons emitted during radiolysis processes diffuse and relax in the surrounding matter before being solvated or trapped. The processes of elastic and inelastic collisions in matter are still poorly understood. We will be working on small molecules or atoms trapped within molecular aggregates.
The methods employed will be based on time-dependent density functional theory. These approaches should make it possible to simulate the dynamics of electrons in a fixed or dynamic environment. The work programme will involve an algorithm design phase (6 months), an implementation phase (1 year) and a validation and application phase (1 and a half years). A comparison with experimental data is planned with the collaborators of the host team. Developments will be carried out using the deMon2k software.

The successful candidate should have a good background in physical and/or quantum chemistry, and be motivated and hard-working .Previous experience in numerical simulation (e.g. classical molecular dynamics, electronic dynamics) acquired for example during Master's research placements will be an advantage, as will a grounding in computer programming.This thesis is part of a larger project funded by the French National Research Agency (BIRD project).The PhD student will therefore need to demonstrate the ability to work as part of a team within a consortium bringing together several research teams.

Contexte de travail

The Institut de Chimie Physique is a joint research unit of the CNRS and the Université Paris Saclay, specialising in fundamental and applied research. The laboratory includes a theoretical chemistry group (ThéoSim), which is made up of around ten permanent staff. It provides a particularly stimulating environment in which to work on a doctoral thesis. The PhD student will be expected to participate fully in the scientific life of the team (group seminars, laboratory life, etc.). Participation in national or international conferences will be requested during the thesis.

Contraintes et risques

No particular risks
Standard working hours with the possibility of teleworking.