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discipline Apply: https://mgician.eu/research/doctoral-candidate-projects/dc3/ DC4: Atomistic Modelling and Design of Thermoelectric Materials and Interfaces Host: King’s College London (KCL), London
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. The objective of this PhD project is to use high pressure to obtain new polymorphic forms of poorly soluble APIs, combining experimental investigations and atomistic simulations. Two experimental approaches will
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challenging. We seek to address this measurement problem by developing a coherent strategy for integrating inputs from several critical experimental techniques to perform fully atomistic structural refinements
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approach must be combined with mechanistic models that describe the specific microstructure elements. A variety of inputs from both experimental work and simulations (i.e., first principle, atomistic, and/or
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Offer Description Development of atomistic ab-initio simulations and machine learning models for the study of phonon transport, phase transitions, and structural optimization of phase change materials
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), uncertainty quantification, and atomistic simulations within the FNR-funded UMLFF project. MLFFs have transformed atomistic simulations, offering quantum-chemical accuracy for large systems. However, they
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for candidates with interests in multiscale simulations of complex physical phenomena, from the atomistic/electronic scale to mesocopics and beyond. Of particular interest is the development and application
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states, charge density waves, superconductivity, and quantum magnetism - Kagome materials and superconducting hydrides - Machine learning interatomic potentials (MLIPs) and data-driven atomistic
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and oral Experience with atomistic electronic structure calculations Programming skills Advantages are: Prior knowledge of atomic and molecular physics Thorough and independent working style Knowledge
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on multiscale study of hydrogen embrittlement in steels. The primary mission of the postdoc is to support experimental efforts as well as large scale simulations by means atomistic simulations. Designing and