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Field
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. Quantum Mechanical Calculations: - Performing first-principles based or Density Functional Theory (DFT) calculations for molecules/materials and interphases - Utilizing Molecular Dynamics (MD) simulations
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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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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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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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: 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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ML surrogate models for electronic structure and electrostatic potential in 2D materials Perform large-scale materials simulations (e.g., DFT, tight-binding, continuum models) to generate training and
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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