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Portal > Offres > Offre UMR3680-YANDAP-001 - Stage post-doctoral : étude mathematique des défauts en Théorie de la Fonctionnelle de la Densité (H/F)

Post-doctoral position : mathematical study of defects in Density Functional Theory

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Français - Anglais

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General information

Reference : UMR3680-YANDAP-001
Workplace : GIF SUR YVETTE
Date of publication : Thursday, November 07, 2019
Type of Contract : FTC Scientist
Contract Period : 12 months
Expected date of employment : 2 December 2019
Proportion of work : Full time
Remuneration : between 2695 et 3107 € per months before taxes, according to experience
Desired level of education : PhD
Experience required : 1 to 4 years


A post-doctoral position in SPEC at CEA Saclay, Paris, France, in collaboration with University Mohammed 6 Polytechnique, Benguerir, Morocco, is proposed in Theoretical Condensed Matter Physics and Applied Mathematics. The determination of the energetics and electronic structure of crystalline solids is of paramount importance in Condensed Matter Physics, as well as in Material Science. In that respect, several researches have been developed around Density Functional Theory (DFT), in order to characterize different materials. This methodology, based on Bloch theorem and built on the use of well-defined supercells, has given very important results. However, when one considers charged defects in solids, the convergence of the model is rather slow. From a mathematical point of view, this problem has been analyzed in the framework of the reduced Hartree-Fock (rHF) model. A correction term has been proposed in order to speed up the convergence1.


The goal of this post-doctoral position is to probe the simulation and convergence criteria of different kind of defects (vacancy, substitution, adsorbate, molecules,…). In that respect, defects will be characterized, either mathematically or physically, in order to compare different DFT models and convergence criteria. In particular, the effect of the correction proposed in1 will be studied. In addition, the candidate might explore the simulation of defects in 2D materials.

1 D. Gontier, S. Lahbabi. Supercell calculations in the reduced Hartree-Fock model for crystals with local defects, Appl. Math. Res. Express, (2016) 1-64


The potential candidate should have a PhD in Applied Mathematics or Material science. Computational skills are very much appreciated.

Work Context

SPEC is a mixt laboratory between CNRS and CEA Saclay. The work will be performed in collaboration between SPEC and Mohammed VI University in Benguerir, Morocco.

Constraints and risks

No particular risks, but several scientific exchanges between Saclay and Benguerir

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