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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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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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networks and transformers. Practical experience with density functional theory (setups, convergence, interpreting outputs). Strong Python and deep-learning stack (preferably PyTorch); good software practices
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to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic