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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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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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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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) with DFT atomistic simulations to investigate the electronic structure and defect states in wide bandgap semiconductor nanomaterials. The goal is to better understand and optimize function
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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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: 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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in written and oral English. Experience in DFT-based molecular dynamics simulations and free energy calculation (e.g., metadynamics and free energy perturbation) in condensed phase systems. Programming
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physics scale with the component-level scale to simulate the thermomechanical response of the full first wall/blanket structures during fusion reactor operation. Villanova is a Catholic university sponsored