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assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation
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functional theory (DFT) outputs for representative quantum paraelectrics and use these force fields to perform lattice-dynamics simulations with explicit quantum mechanical treatment of the nuclei. Profile A
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mechanisms that dynamically alter the detrapping and recombination probabilities. The aim of this project is to overcome these limitations by developing a Monte Carlo simulation model that treats each charge
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | 2 months ago
materials research group led by Dr. Mengen Wang is seeking a postdoc researcher to work on computational materials and machine learning-driven materials discovery. The postdoc researcher will perform DFT and
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | 2 days ago
materials research group led by Dr. Mengen Wang is seeking a postdoc researcher to work on computational materials and machine learning-driven materials discovery. The postdoc researcher will perform DFT and
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quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms of molecular reactions occurring at the surface