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Technologien (IWT), Thyssenkrupp Steel Europe AG, Oulun Yliopisto and Ovako Sweden AB, to connect modelling insights with process development and alloy design Contribute to scientific publications, conference
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first-principles (ab initio) simulations, computational materials science, mineral physics, or related areas. Experience with density functional theory simulations, high-performance computing
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knowledge of solution chemistry, chemical thermodynamics, and chemical equilibria. • Basic knowledge of quantum chemistry and ab initio computational methods (electronic structure calculations, structure
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and machine-learning potentials for planetary materials. Curating and generating large-scale ab initio datasets across wide pressureâ“temperature regimes. Designing and training advanced machine
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absorption fine structure), development of data-analysis approaches and computer software for simultaneous structural refinements using multiple types of data combined with ab initio theoretical modeling
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equations – strong foundations in quantum electrodynamics (QED) are a significant bonus. The role of RF will focus on developing ab initio theory and developing software to describe and study groundbreaking
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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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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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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