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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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approaches for constructing 2D heterostructures for DFT calculations Develop, implement, and apply new approaches for constructing 2D heterostructures; compare the results obtained with reference methods
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learning techniques (RF, XGBoost, NN, SISSO) to screen all the possible compositions of the half-Heusler family in order to find high ZT materials. - Propose new ML methods. - Perform DFT calculations
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with near-DFT fidelity. Perform MD simulations to quantify thermal transport across interfaces and evaluate phonon coupling/phonon scattering mechanisms. Derive design rules relating synthesis to thermal
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of Group/Project: We are building an optimisation-driven framework that makes AI models reliably operate advanced scientific software (e.g., DFT, Wannierisation, and quantum-transport codes) and (ii) uses
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Computing. · Experience with High Throughput Calculations will be valued but it is not essential. · Previous knowledge of Density Functional Theory (DFT) and experience with DFT codes will be very highly
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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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assessment of CCUS value chains Reactor design, optimization, and sizing using phenomenological and/or CFD methods DFT and Molecular modelling linked to CCUS Strong analytical and problem-solving skills, with
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validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
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functional theory (DFT)-based approaches, coupled with effective continuum and/or tight-binding models derived from first-principles calculations. The project is part of a large, multi-institution