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information Ability to model Argonne’s Core Values: Impact, Safety, Respect, Integrity, and Teamwork Desired skills, knowledge and abilities: Experience with large-scale molecular dynamics (MD) simulations
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. Quantum Mechanical Calculations: - Performing first-principles based or Density Functional Theory (DFT) calculations for molecules/materials and interphases - Utilizing Molecular Dynamics (MD) simulations
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structural models and compute electronic and vibrational properties. Develop and train neural-network or other machine-learned interatomic potentials to enable large-scale molecular dynamics (MD) simulations
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developing LLM-based applications using Python APIs. Experience with large scale molecular dynamics (MD) packages e.g. lammps Experience with version control (e.g., Git) and collaborative software development