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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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Physics, or a related discipline. Experience with recognized computational chemistry software (e.g., Gaussian, Dalton, TurboMole) is highly desirable. Experience in Time-Dependent Density Functional Theory
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Functional Theory (DFT) Familiarity with artificial intelligence methods Good knowledge of electronic structure methods Experience with Linux, Git and related tools Knowledge in the field of high-performance
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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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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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-Performance Computing Advanced Know-How in the fields of HPC Scientific Domain Expertise: While the position is open to various backgrounds, proven expertise in molecular simulation and density functional
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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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Helmholtz-Zentrum Dresden-Rossendorf - HZDR - Helmholtz Association | Gorlitz, Sachsen | Germany | 23 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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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