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using machine learning and state-of-the-art DFT and DFPT code-packages. The project will be performed in close collaboration with various research groups in the UK and USA. Research and performing
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methods to simulate between functional chemically active surfaces and molecules/liquids. Central methodologies include: static DFT calculations; TBMD and AIMD; classical atomistic and coarse-grained
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: Computational materials modeling: DFT, molecular dynamics, phase-field modeling, or multiscale simulations. Data-driven materials discovery: ML models for property prediction, materials design, or synthesis
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validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
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in written and oral English. Experience in DFT-based molecular dynamics simulations and free energy calculation (e.g., metadynamics and free energy perturbation) in condensed phase systems. Programming
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. At the same time, you will develop computational tools (effective-model simulations and/or first-principles modelling), analyse theoretical and experimental data, and interpret the behaviour of the engineered
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Sequestration by demonstrating at least some of the following competencies. Experimental development, testing, and demonstration of novel CCUS technologies Process simulation, cost, life cycle, and social
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techniques, including (TD)DFT and post-DFT analyses, alongside spin dynamics simulations. The primary goal is to investigate how collective excitations and topological effects influence quantum transport and
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at the Humboldt-Universität zu Berlin, where DFT calculations will be performed. running simulations and compare them to experimental results in close cooperation with the experimental group at IKZ. applying
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Commissariat à l'Energie Atomique et aux Energies Alternatives - Groupe | Gif sur Yvette, le de France | France | about 1 month ago
of Lucovsky et al. demonstrated that the key point defect is the VO, which provides both shallow and deep charge traps, enhanced by g- and X-ray radiation [Lucovsky2006]. First detailed DFT calculations