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project will employ calculations based on density functional theory (DFT) and extensions of DFT, such as DFT+U and DFT in combination with dynamical mean-field theory (DMFT). It is embedded in a consortium
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Karlsruher Institut für Technologie (KIT) | Karlsruhe, Baden W rttemberg | Germany | about 2 months ago
-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
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interatomic-potentials (MLIPs), refined for molten salt mixtures hosting other nuclear material solutes. We will perform density functional theory (DFT) calculations and molecular dynamics (MD) simulations
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to either first-principles calculations or AI supported database management of high-throughput type calculations/simulations. Basic knowledge of density functional theory (DFT) is beneficial. Strong