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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
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that are necessary to design the experimental setup, plan the measurements, and analyze the experimental spectra 3) Development of a quantum-calculation computer codes 4) Validation of ab initio calculations
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virial coefficients of water and its isotopologues from ab initio potentials, Faraday Discussions212, 467 (2018). Messerly, R.A., Gokul, N., Schultz, A.J., Kofke, D.A., Harvey, A.H., Molecular Calculation
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systems at various scales, for example using ab initio electronic structure methods like density-functional theory, developing interatomic potentials with various methodologies including machine learning
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. Correlated experimental, ab initio and multi-scale techniques are central to our mission: Development and application of advanced simulation techniques to explore and identify the fundamental structures and
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expertise in methods such as machine-learning force-fields for spinful materials, or multi-fidelity Bayesian models that can learn machine-learning force-fields along with effective spin Hamiltonians from ab
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controlling electrochemical interfaces across scales. Computational PhD position: You will develop an AI-enhanced multiscale modelling framework combining density functional theory, ab initio molecular dynamics
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of computational and theoretical chemistry. Research will involve the modeling of molecular materials based on model and ab-initio calculations. Projects will include, but are not limited to, and the topological
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time-scales: ab initio methods for the description of reaction processes, for the determination of electrochemical stabilities and for the optimisation of force fields; molecular dynamics simulations
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in multiscale and multifidelity simulation techniques (ab initio methods at different fidelity, machine learning tight-binding, machine learning force fields, phase-field modeling, and/or kinetic monte