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Field
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colleagues who will complement your work with DFT, phase-field and FEM simulations. You will also have the opportunity to carry out simulations applying our pre-established numerical models, if you so
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experience in one or more of the following areas is considered an advantage: Density Functional Theory (DFT), Molecular dynamics simulations, Machine learning methods for materials modelling
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coarse-grained), QM/MM methods, ab initio MD, Kinetic Monte Caro, constrained DFT , lattice Boltzmann, or cellular simulation. (2) Expertise in machine learning for material design or/and development of
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team environment, demonstrating creativity and innovation. Experience in experimental catalysis synthesis and electrochemical reactor engineering design would be an asset. Experience with DFT (density
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Post-doctorat - Étude des effet de températures et de pressions pour les transitions de phases - H/F
précision ab initio. Le.a candidat.e sera donc amené(e) à utiliser le logiciel open source ABINIT mettant en œuvre la DFT (théorie de la fonctionnelle de la densité), pour lequel notre laboratoire est l'un
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la fonctionnelle de la densité (DFT) pour calculer la structure électronique d’un matériau et ainsi ses propriétés thermodynamiques. Il s’agit d’un code massivement parallèle, objet d’une large
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sur le formalisme de la Théorie de la Fonctionnelle de la Densité (DFT) dans l'approche de Kohn et Sham ont connu un essor très important dans les dernières décennies. En effet, même si les principes
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données expérimentales pour soutenir l’optimisation des catalyseurs et la modélisation DFT-ML. Vous participerez également à l’analyse des données, aux réunions de projet, à la rédaction de rapports
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following qualifications are advantageous Research experience in X-ray, synchrotron, and neutron radiation facilities, DFT calculations and MD simulations; Research experience in electrochemistry and
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together with material scientists providing you with energy/electronic materials and devices as well as colleagues who will complement your work with DFT, phase-field and FEM simulations. You will also