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atomistic simulation methods, such as molecular dynamics, density functional theory, and machine-learning force fields, to elucidate the deformation mechanisms activated by external stimuli. The candidate
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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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of materials. The position requires extensive knowledge in performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to elucidate complex reaction mechanisms occurring
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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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hydrogen generation, using density functional theory (DFT) and its time-dependent extension (TDDFT). 2. In silico design and characterization of new photosensitizers for green hydrogen generation, using
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, or chemical physics. Candidates with expertise in density functional theory (DFT) or theoretical spectroscopy are particularly encouraged to apply. 4 selected references: A. Sasukimar et al
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computational, theoretical, or physical chemistry, or chemical physics. Candidates with expertise in density functional theory (DFT) or theoretical spectroscopy are particularly encouraged to apply. 4 selected
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of Technology combines outstanding research in many-body physics, materials theory and plasma physics. Our teams develop and apply state-of-the-art numerical methods and simulations – from density functional
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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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apply approximation methods for interpolating electronic/phononic/thermodynamic properties of disordered crystal materials. Design and implement high-throughput density functional theory (DFT) workflows