One postdoctoral position is available in the numerical simulation group of ICMMO in the Université Paris-Saclay, France. We are looking for an outstanding candidate with a recent PhD degree associated with electronic structure methods and atomic-scale simulations for solid-state materials. Strong expertise in python code development is advantageous.

The objective is to predict the thermodynamic properties of the alloys from interatomic potentials. We have developed a method for the determination and analysis of phase diagrams. This method, based on the use of interatomic potentials, paves the way for the elaboration of a mapping of the thermodynamic properties of alloys, which has never been done before. The project involves developing and testing sensitivity analysis to identify the discriminant parameters (which have a strong influence on the model outputs) by screening method using random procedures and then to replace direct numerical simulation by a metamodel to establish behavioural maps of the thermodynamic properties of alloys.

https://www.icmmo.u-psud.fr/en/teams/sp2m/thematics/numerical-simulations/

https://www.icmmo.u-psud.fr/fr/perso/fabienne-berthier/