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Reference : UMR5266-ROBPOL-001
Workplace : ST MARTIN D HERES
Date of publication : Monday, February 08, 2021
Type of Contract : FTC Scientist
Contract Period : 12 months
Expected date of employment : 1 April 2021
Proportion of work : Full time
Remuneration : between 2648 and 4198 euros (gross monthly income) depending on experience
Desired level of education : PhD
Experience required : Indifferent
The post-doc should perform some methodological development, validate the approach and apply it to the design of new materials for efficient gas separation using spin transition. The final objective is to discover the best candidate with enhanced performance with respect to available materials.
- study the bibliography
- implement a density-corrected DFT method
- validate it against quantum chemistry methods (CASPT2 or DMC)
- Predict the best results among existing materials
- design new and more efficient materials
- a basic knowledge of the phenomenon of spin crossing is welcome
- excellent knowledge of ab initio methods (DFT and wave function based methods) is required
- coding skills (python, fortran)
- good communication and writing skills in English (to interact with our collaborators in the United States)
The work will be carried out at the SIMaP laboratory in Grenoble (university campus of Saint Marin D'Hères). SIMaP is a laboratory specialized in materials engineering (from metallurgy to complex materials) with a strong experimental component. The team (physics of materials) is composed of 20 permanent staff and several postdocs and PhD students. The post-doc will work in close collaboration with his supervisor Roberta Poloni (researcher at CNRS) to develop and apply an efficient scheme based on the non-self consistent DFT approach to study spin-crossing materials. Numerous computational resources are available in the laboratory and in the Grenoble center. The work will involve close collaboration with two research groups in the United States.
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