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the performance and scalability of large-scale molecular dynamics simulations (e.g. LAMMPS) using machine-learned potentials (e.g. MACE) through algorithmic improvements, code parallelization, performance analysis
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modeling of x-ray spectroscopies sensitive to molecular chirality; simulations of x-ray–induced ultrafast electron-transfer, decay, and nuclear dynamics in gas- and liquid-phase systems; and the development
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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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application of ultrafast THz-pump and optical-probe techniques to detect narrow-band THz radiation and explore mode-selective dynamics in quantum and molecular systems. This work leverages state-of-the-art
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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
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characterization with advanced computational chemistry tools, including molecular dynamics, density functional theory and Grand Canonical Monte Carlo simulations. Position Requirements A recent or soon-to-be
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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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to the Lab’s broader effort in CH4 and CO2 utilization R&D. The role will require the individual to work with personnel that perform machine learning and molecular simulations and electrochemical device testing