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' (http://www.quanthic.org ) within the Institut of Chemistry for Life and Health Sciences at Chimie ParisTech -PSL (Paris, France). This work is financed under the ANR ElectroHIP project. Where to apply
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functional theory (DFT), anharmonic lattice dynamics, machine learning force fields, transport, and high-performance computing (HPC). Position Specific Responsibilities/activities: Perform ab-initio
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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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. Writing scientific articles. Presenting results at scientific conferences. Where to apply Website https://sede.uam.es/sede/piproyectos Requirements Research FieldBiological sciencesEducation LevelPhD
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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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) with DFT atomistic simulations to investigate the electronic structure and defect states in wide bandgap semiconductor nanomaterials. The goal is to better understand and optimize function
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. Interpretation of experimental results and integration with theoretical/DFT insights in collaboration with computational partners. Active participation in synchrotron beamtime experiments (XANES, EXAFS) and post
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research group is associated with the newly established Center of Excellence in Neutron-Star Physics (https://neutronstars.fi ), providing us long-term funding, strong connections to related Finnish and
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. Some experience with first-principle methods (FP/DFT) and/or other forms of electronic and magnetic structure theory and calculations is also expected. The successful candidate will have a strong