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Computational Materials Scientist

National Institute of Standards and Technology
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NIST is seeking a Computational Materials Scientist to develop multi-physics, multi-scale models for quantum materials, semiconductors, and metals. Design high-throughput workflows and Artificial Intelligence (AI) tools, including graph neural networks and Machine Learning (ML) force fields. Investigate transport and superconductivity to accelerate U.S. semiconductor innovation.

In this position, you will:

  • Plan and design computational workflows independently for advanced material simulations.
  • Perform and analyze routine electronic structure calculations using density functional theory (DFT).
  • Conduct research on the properties of quantum materials and semiconductor systems.
  • Train, test, and evaluate Artificial Intelligence (AI) models to accelerate materials simulations.
  • Prepare and disseminate workflows, technical reports, and materials data to the scientific community.