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-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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interatomic-potentials (MLIPs), refined for molten salt mixtures hosting other nuclear material solutes. We will perform density functional theory (DFT) calculations and molecular dynamics (MD) simulations
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to either first-principles calculations or AI supported database management of high-throughput type calculations/simulations. Basic knowledge of density functional theory (DFT) is beneficial. Strong
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large-scale MD simulations, ideally with LAMMPS, demonstrated via corresponding roles in publications Experience with density functional theory (DFT) calculations, ideally with VASP, demonstrated via