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in modelling and simulation of nuclear materials using DFT and MD techniques. Specific Requirements Hold a Bachelor's Degree in Physics and a Master's Degree in Physics or Materials Science, or
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into polymer matrices. - Use of luminescent species for applications such as sensors. - Knowledge of DFT‑type simulation methods for modeling molecular properties. - Experience writing scientific articles and
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. The ideal candidate will have a strong background in modeling and simulation of atomic and molecular structures, along with extensive experience in analyzing the electronic and structural properties
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performing DFT/MLIP molecular dynamics simulations; - Analyzing and exploiting results, as well as writing activity reports and scientific publications and presenting results at conferences and working groups
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to compute the predicted ZTs via first principles calculations. - Computer simulations: ML + DFT - Scripting (Python) - Analysis of the results + writing publications - The position is part of an ANR-DFG
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Minimum Qualifications: Ph.D. in Materials Science, Physics, Chemistry, Mechanical Engineering, or related fields Preferred Qualifications: Strong expertise in atomic-scale simulations (e.g., MD, DFT, ML-FF
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of radionuclides on clay mineral surfaces using DFT Kinetic Monte Carlo simulations with activation energy barriers as input to simulate large-scale interactions of nuclides with surfaces Preparation and
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methods to simulate between functional chemically active surfaces and molecules/liquids. Central methodologies include: static DFT calculations; TBMD and AIMD; classical atomistic and coarse-grained
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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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using machine learning and state-of-the-art DFT and DFPT code-packages. The project will be performed in close collaboration with various research groups in the UK and USA. Research and performing