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Field
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The project is part of the ANR BIRD – Photoinduced Doping in Hexagonal Boron Nitride for Deep UVC Applications. The postdoctoral researcher will work on ab initio modeling to understand, at the atomic scale
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systems at various scales, for example using ab initio electronic structure methods like density-functional theory, developing interatomic potentials with various methodologies including machine learning
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of single dye molecules or their aggregates using ab-initio methods. This will involve describing the molecule’s vibronic structure and engineering its emission properties, e.g., by controlling the molecule’s
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area demonstrated research in the area of either ab initio simulation of CO2 reduction over molecular catalysts or of defects in semi-conductors for quantum technologies strong subject-matter knowledge
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approaches Develop models to address the dynamics of electrons, excitons, and photons in atomic-scale optical environments (e.g., quantum master equation, Lindblad formalism) Integrate results of ab-initio
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samples for the study. Further development will be granted by the dialog with advanced atomistic simulations (ab initio and tight-binding) carried out in the laboratory and the lively context offered by
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chemistry. The postdoctoral scientist will plan and execute experiments involving synthesis, high-pressure in situ spectroscopies, synchrotron experiments, and ab initio simulations. The postdoctoral
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interfaces; experience computing reaction energies/barriers (e.g., NEB). Proficiency with one or more DFT packages (e.g., VASP) and phonon tools (e.g., Phonopy). Classical/ab initio Molecular Dynamics (MD
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ultrasonic and/or laser acoustic measurements - Material characterization using electron microscopy techniques - Ab initio calculations of phase diagrams and material properties - Thermodynamic modeling - Data
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Class Honors/Distincion (or equivalent award classification) is required. A GPA above 90/100 or 3.85/4.0 is preferred. Strong interest/experience in theoretical and computational physics, particularly ab