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Portal > Offres > Offre UMR7325-THOSWI-002 - CDD chercheur en simulations autonomes atomistiques des défauts cristallins guidées par l'incertitude [H/F]

Postdoc in uncertainty-automated atomistic simulations of crystal defects

This offer is available in the following languages:
Français - Anglais

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General information

Reference : UMR7325-THOSWI-002
Workplace : MARSEILLE 09
Date of publication : Tuesday, March 24, 2020
Type of Contract : FTC Scientist
Contract Period : 20 months
Expected date of employment : 21 July 2020
Proportion of work : Full time
Remuneration : Between 2500 et 2500 € gross / month depending on experience
Desired level of education : PhD
Experience required : Indifferent

Missions

We are offering a 20month postdoc appointment to execute, analyze and extrapolate high-throughput, massively-parallel simulations of point defect processes in materials, primarily using the TAMMBER code[1,2] of which the proposer is the lead developer.

[1] Swinburne and Perez, PRMat 2018, 10.1103/PhysRevMaterials.2.053802
[2] gitlab.com/exaalt/parsplice/tree/tammber-canonical

Activities

- Use TAMMBER to rapidly generate a large database of point defect diffusion processes on surfaces and in the bulk across a wide range of materials (i.e. interatomic potentials).

- Analyze this database to look for global trends.

Depending on the expertise of the candidate, this information will then be used at higher or lower scales, in conjunction with collaborators in Paris and the UK.

-The lower scale goal is to use the database analysis to improve the training of machine-learning based interatomic potentials. This will involve some ab initio calculation.

- The higher scale goal is to build data-driven materials models with quantified uncertainty.

Skills

A PhD in the sciences with a strong computational/theoretical component is required.

The ideal candiate would have:
- Some experience with atomistic simulations, ideally of materials
- Experience with parallel computation / job submission
- Experience with Python+numpy+scipy, bash, git etc
- Experience coding in C++ (or F90 etc) would be valued
- Familiarity with some statistical mechanics (master equations, rare events)

The exact skill set will depend on which branches of the project the candidate is interested by. Inquiries are welcome!

Work Context

The postdoc will be carried out at CINaM, Luminy Campus, Marseille, as part of the ANR project "MeMoPas" of which the proposer is the PI.

Visits to collaborators at Los Alamos National Laboratory, Culham Center for Fusion Energy and CEA Saclay, Paris are envisiaged.

CINaM (Centre Interdisciplinaire de Nanoscience de Marseille, 100+ chercheurs) is located in the Luminy Campus of Aix-Marseille University, at the boundary of the Calanques national park. The postdoc will be a member of the theory and numerical simulation team.

Constraints and risks

Theory and simulation work does not present any risks in particular, apart from those inherent to working at a computer.

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