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validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
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broad experience in the development of electronic structure methods and their application in order to perform atomistic simulations of molecules and materials. These include (but are not restricted
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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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-principles and atomistic simulations with machine-learned interatomic potentials to: Model reaction pathways on metal-oxide surface, including adsorption, reactions and diffusion steps. Construct atomistic
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-scale materials simulations Experience developing and applying machine-learning surrogates for atomistic simulations Excellent verbal and written communication skills Strong collaborative skills and the
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deformation behaviors. This will be supported by numerical simulations developed by the LEM where nanoindentation simulations at the atomic scale will be performed by Molecular Dynamic (MD) as well as finite
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of work already performed by this team. It represents a unique and exciting opportunity to undertake simulations that feed into and from extensive biochemical data in real time. It requires
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at Zürich) and builds on a substantial body of work already performed by this team. It represents a unique and exciting opportunity to undertake simulations that feed into and from extensive biochemical data
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this project, you will be deploying first-principles simulations to study interfaces between semiconductor layers inside industrial devices. We will use artificial intelligence (AI) to perform interface
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collaboration with leading experts in chemical synthesis, advanced characterization, and atomistic simulations. Located in the Zurich Area, Empa offers outstanding infrastructure, a broad interdisciplinary