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approaches for constructing 2D heterostructures for DFT calculations Develop, implement, and apply new approaches for constructing 2D heterostructures; compare the results obtained with reference methods
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conceptual DFT (linear response function, Fukui functions) or QTAIM theory (delocalization index), and their validation on a set of compounds known from the literature - interfacing a MLIP (Machine-Learned
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learning techniques (RF, XGBoost, NN, SISSO) to screen all the possible compositions of the half-Heusler family in order to find high ZT materials. - Propose new ML methods. - Perform DFT calculations
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the unit — one of the main national EPR facilities in France and part of the Infranalytics analytical chemistry research infrastructure (CNRS FR2054). Where to apply Website https://emploi.cnrs.fr/Candidat