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experience with DFT codes will be very highly valued. • Knowledge of chemical reactions and how to model them through computer simulations is highly valued. • Knowledge of classical molecular dynamics
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catalysts relevant to sustainable energy technologies. The research makes extensive use of the LUMI supercomputer, enabling large-scale simulations of complex electrochemical reactions under realistic
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into polymer matrices. - Use of luminescent species for applications such as sensors. - Knowledge of DFT‑type simulation methods for modeling molecular properties. - Experience writing scientific articles and
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an autonomous framework for setting up, executing, and optimizing complex electronic structure workflows, ranging from ground-state Density Functional Theory (DFT) to many-body perturbation theory methods such as
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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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simulations and large-scale DFT calculations at finite temperature using the Special Displacement Method (SDM) and its anharmonic extension (ASDM). Model polymorphous structures beyond the standard monomorphous
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Healthcare Monitoring We welcome applications from those with expertise in or across these disciplines: Computational materials modeling: DFT, molecular dynamics, phase-field modeling, or multiscale
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heat transport at the nanoscale. Couple BTE-based models with information from atomistic simulations DFT of advanced materials and thermal interfaces. Investigate phonon scattering, thermal conductivity
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: Computational materials modeling: DFT, molecular dynamics, phase-field modeling, or multiscale simulations. Data-driven materials discovery: ML models for property prediction, materials design, or synthesis
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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