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(Kubo / linear-response and non-equilibrium Green function formalisms) and implement them numerically in the group codes, on tight-binding and DFT-derived (Wannier) Hamiltonians. Validate the extended
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, ideally molecular dynamics and/or DFT. Scientific programming skills, particularly in Python, are expected. Familiarity with machine learning or generative AI methods applied to materials would be a strong
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, for DFT activities Where to apply E-mail [email protected] Requirements Research FieldEngineering » Materials engineeringEducation LevelPhD or equivalent Skills/Qualifications The ideal
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 1 month ago
laboratory safety protocols. Strong written and oral communication skills and a record of scientific writing. DFT/MD modeling expertise. Familiar with Python and Linux Special Physical/Mental Requirements
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Eligibility criteria Skills: • Strong knowledge of theoretical chemistry methods (DFT, MD, ab initio). • Experience with molecular modeling software (e.g., MOLPRO, DeMon2K). • Interest in interdisciplinary
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; previous experience as local contact at synchrotron XAS beamlines; knowledge of advance characterization techniques like XANES simulation and ab initio calculations (e.g. DFT). Good time management skills
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, please contact Duy Le at [email protected]. Responsibilities: The Postdoctoral Associate’s Responsibilities include but are not limited to: Performing computational modeling using DFT, GC-DFT, MD (AIMD
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. Experience in solid-state batteries and well-acquainted with electrochemical characterization techniques of batteries. Direct first-hand experience with both inorganic synthesis and DFT modeling including wet
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of spintronics. Complemented with density functional theory (DFT) calculations to build scientific and technical competence as well as strengthen transferrable skills, this position provides you with the skills
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RXN). Familiarity with reaction condition prediction and reaction yield optimization. Exposure to quantum chemistry (DFT) and molecular simulations is a plus. Experience with cloud computing and/or high