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(Prof. Patrick Holland, Yale) and the LCC team. The consortium will employ a variety of approaches, including organic and inorganic synthesis, kinetic studies, mass spectrometry, DFT calculations, and
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science. Electronic structure calculations (e.g. DFT or tight-binding methods), or thermodynamic modelling (e.g. statistical mechanics, MD or CALPHAD). Scientific data analysis. Interdisciplinary research
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interest in one or more of the following areas is considered an advantage: Machine learning, deep learning, natural language processing or data science. Electronic structure calculations (e.g. DFT or tight
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Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr | M lheim an der Ruhr, Nordrhein Westfalen | Germany | 2 days ago
catalysts. The position is available immediately, and the starting date is flexible. The doctoral researcher will work on a 3-year doctoral program and the postdoctoral position is initially for 12 months
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for molecular magnetic materials lags behind these experimental breakthroughs. DFT fails to capture strong correlation, while wave function-based methods are computationally prohibitive for strongly-correlated
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made significant progress in this direction by merging machine learning interatomic potentials (MLIPs) trained on density functional theory (DFT) data, and enhanced sampling techniques to reach the
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highly challenging task. The project uses Machine Learning (ML), in combination with DFT and state-of-the-art Boltzmann transport methods, to predict, accelerate, and scale the computation of electronic
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of experimental spectroscopy or diffraction techniques such as XAS, XRD, FTIR, and XPS, of molecular modeling (MD/MC, DFT), and familiarity with basic programming (Python, MATLAB) and the use of Linux/HPC systems
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(at least 15 ECTS credits). Practical experience of experimental spectroscopy or diffraction techniques such as XAS, XRD, FTIR, and XPS, of molecular modeling (MD/MC, DFT), and familiarity with basic
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credits). Practical experience of experimental spectroscopy or diffraction techniques such as XAS, XRD, FTIR, and XPS, of molecular modeling (MD/MC, DFT), and familiarity with basic programming (Python