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Contribute to the preparation of scientific and technical reports. Develop and apply methodologies based on Density Functional Theory (DFT) to complex systems. Support simulation tasks and results analysis
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, Physics, Computational Chemistry, Nanoscience, Chemical Engineering, or a related field. Strong background in modelling (electro)catalytic processes using periodic density functional theory (DFT) is
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/Project: We are building an optimisation-driven framework that (i) makes AI agents reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses
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/Project: We are building an optimisation-driven framework that (i) makes AI agents reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses
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. Knowledge and Professional Experience: DFT-based methods. Scientific programming in Fortran, in MPI/OpenMP-parallelised codes. Knowledge of other languages (in particular python) and of GPU offloading will be
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, or related disciplines. Knowledge and Professional Experience: DFT-based methods. First-principles electronic structure calculations and user-level high performance computing. Programming skills