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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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important - Prior experience with density functional theory or machine learning is desirable - Proficiency in the Python programming language is important, as well as Fortran - Strong written and oral
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computational condensed matter physics. We seek a motivated researcher with expertise in density functional theory (DFT) to study emergent phenomena in quantum materials. Research Areas - Correlated electronic
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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | 8 days ago
(Master/Diploma) in the field of Chemistry, Physics, Computer Science or related field # Knowledge of Density Functional Theory (DFT) # Familiarity with artificial intelligence methods # Good knowledge
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metal dichaocogenides (TMDs) model the phononic bands of the host material with e.g. density functional theory (DFT) calculate the effect of a strain field on the electronic bands and the phonon modes
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in structure characterization of homogeneous and heterogeneous catalysts using nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT) to deduce structure-property
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organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based
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combine density functional theory (DFT), molecular simulations, and machine-learning force field (ML-FF) development to uncover the factors controlling NHC–surface interactions and to model realistic
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. Advisers name email phone Carelyn E. Campbell carelyn.campbell@nist.gov 301.975.4920 Description First principles electronic structure methods such as density functional theory (DFT) are crucial
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enzyme active site density functional theory (DFT) ‘cluster’ or QM/MM models. The Hough group at Diamond develops methodologies for ambient temperature, time resolved macromolecular crystallography and