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Field
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conceptual DFT (linear response function, Fukui functions) or QTAIM theory (delocalization index), and their validation on a set of compounds known from the literature - interfacing a MLIP (Machine-Learned
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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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motivated with strong written and oral communication skills. Preferred Qualifications: Experience with first-principles calculations, DFT, Machine Learning, HPC. The individual is expected to actively pursue
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Description Job Duties: Conduct the computational and theoretical research on magnetic and topological properties in van der Waals materials using Density Functional Theory (DFT) calculations, tight-binding and
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sample preparation, electrochemistry, or quantum modelling (DFT) would be an asset. The recruited researcher is expected to demonstrate a strong ability to work independently (critical thinking, literature
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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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? Information We are seeking a motivated postdoctoral researcher to develop computational frameworks that integrate quantum-mechanical simulations (DFT, many-body methods) with modern machine learning approaches
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. Applicants whose experience is mainly experimental or limited to first-principles (DFT) calculations will not be considered. Good publication record and demonstrated ability for independent research. Excellent
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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