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wide range of scientific skills, with each supervisor covering a specific area of expertise (DFT and Thermodynamics, Kinetics, Molecular Dynamics and ML potentials). The candiadte will contribute to a
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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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suited to electronic structure and electron spectroscopies of large systems at the atomistic level, such as DFT and TDDFT. Scientific: i) to develop a new computational method to describe spectroscopy
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plan: - Stage 1: Support in the structural characterization and physicochemical properties and reactivity of complexes derived from chelating systems by means of DFT or more sophisticated computational
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grand-canonical DFT, treating the electrochemical potential explicitly and the solvent implicitly. A part of the mechanistic study, related to the adsorption/desorption of reactants and products, will be
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Institute for Laser, Plasma and Radiation Physics has an open position for a Scientific Researcher III with expertise in DFT-based numerical simulations for analyzing and characterizing material interfaces
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, MATLAB, or similar tools. Experience in theoretical modelling (DFT, TDDFT, FDTD, COMSOL, etc.) is an advantage. Interest in scientific collaboration with experimental and theoretical groups. Ability
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link structure-property relationships from DFT, MD, phase-field, TEM/SEM, and other multimodal datasets from simulation and experiment Develop benchmarking protocols and toolkits to evaluate AI models
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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
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/RDF knowledge graphs, SPARQL endpoints, and open benchmarking suites to guarantee FAIR, reusable research data Mine and link structure-property relationships from DFT, MD, phase-field, TEM/SEM, and