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complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations
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functional theory (DFT), anharmonic lattice dynamics, machine learning force fields, transport, and high-performance computing (HPC). Position Specific Responsibilities/activities: Perform ab-initio
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batteries. The main objective is to develop a molecular-level understanding of electrolyte degradation and to predict chemical stability by constructing reaction networks based on density functional theory
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