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where theoretical understanding remains limited. The project combines next-to-leading order calculations within the Colour Glass Condensate (CGC) effective theory with phenomenological studies of key
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to identify and model the most efficient catalytic sites on NDs using advanced Density Functional Theory (DFT) calculations. The project seeks to revolutionize the design of ND-based catalysts by controlling
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control and quantum computations. Current research topics in the group include density functional theory calculations of atomic and molecular systems on surfaces, inclusion of electronic correlations
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performance, yet their atomic-scale origin and role in reactivity remain poorly understood. The project addresses this open problem by integrating high-throughput Density Functional Theory, machine-learning
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to identify, characterize, and understand structural instabilities in these materials, with measurements conducted as a function of hydrostatic pressure, uniaxial stress, and temperature. Density Functional
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there are legal requirements, such as a license, certification, and/or registration. Additional Requirements Expertise in ab initio molecular dynamics, density functional theory and high-performance computing
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measurements to identify and characterize these states, with experiments performed as a function of temperature and uniaxial stress. Density Functional Theory (DFT) calculations can complement the experimental
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, Ansys, Lumerical, or Sonnet Experience with electronic design automation (EDA) tools Experience working with ab-initio methods for materials simulation e.g. Density Functional Theory (DFT) Experience
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. The project will start with the investigation of (Ga,Sn)Pd2 surfaces, using density functional theory, surface diffraction (experiments at SOLEIL). The project will take place at IJL. Funding category: Contrat
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the thermal conductivity of high-entropy oxides. This will involve evaluating the architecture of available machine learning interatomic potentials, generating the training data using density functional theory