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Max Planck Institute of Microstructure Physics, Halle (Saale) | Halle, Sachsen Anhalt | Germany | about 2 months ago
related field. Experience in one or more of the following areas is desirable: Density functional theory and electronic-structure calculations Wannier-based methods and quantum transport theory, such as Kubo
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position within a Research Infrastructure? No Offer Description Activities and context: The fellow will develop machine-learning interatomic potentials (MLPs), trained on density functional theory-DFT data
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research techniques may involve molecular dynamics, density functional theory, and lattice Boltzmann method. Results will be validated and applied in collaborations with experimentalists. About You The
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National Energy Technology Laboratory (NETL) | Albany, New York | United States | about 12 hours ago
will participate in conducting multiscale modeling such as quantum mechanics density functional theory calculations, molecular dynamics simulations, Monte Carlo simulations, and/or machine learning
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theoretical research on magnetic and topological properties in van der Waals materials using Density Functional Theory (DFT) calculations, tight-binding and machine learning methods. Provide theoretical
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language models, reinforcement learning, agent learning, robotic control; (4) quantum materials simulation, density functional theory, catalysis and transition-state theory, molecular dynamics; (5
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, or foundation models. Familiarity with atomistic simulations (e.g., density functional theory, molecular dynamics). Interest in developing broadly applicable machine-learning methods for physical sciences
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highly desirable. Experience with computational methods such as density functional theory calculations, geometry optimization, and prediction of NMR parameters will be considered an advantage
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. An ideal candidate should have experience in modeling electrochemical reactions on surfaces and interfaces using first-principles density functional theory (DFT), grand canonical DFT (GC-DFT
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well as with theoretical researchers specializing in atomistic simulation, density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators