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atomistic simulations, using both density functional theory and classical molecular dynamics, on ultrathin films of a range of ferroelectric perovskites of technological interest. This position is supported
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thin films possessing the desired magnitude and direction of the polarization. The successful candidate will perform atomistic simulations, using both density functional theory and classical molecular
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, chemistry, computational science, or a related field. Strong expertise in at least two of the following: density functional theory (DFT)/many-body methods, molecular dynamics (MD), machine learning (ML
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electronic structure theory (e.g., density functional theory), and machine learning based computational studies of molecular and periodic systems. The postdoc will also work within a multidisciplinary multi
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related field are particularly encouraged to apply.We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular
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methods will be periodic semi-empirical methods and density functional theory. These models will then be used to investigate the insertion mechanism of lithium ions and to understand the nature
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properties of Li-rich three-dimensional materials for lithium battery cathodes using density functional theory (DFT), molecular dynamics, cluster expansion, machine learning computational techniques. This work
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on plausible solid-electrolyte interphase structures on the extreme surface. The applied computational methods will be periodic semi-empirical methods and density functional theory. The person recruited would
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related field are particularly encouraged to apply.We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular
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behavior within the storage system to optimize design and performance. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational