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of promotion to the research associate. For details of recent research progress of the group, please visit ORCID: 0000-0002-8591-2652 Research Fields (1) Use density functional theory, many-body perturbation
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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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on electronic structure and phonon dynamics in the part of the phase diagram of TMDs where short-range CDW fluctuations dominate. The methods that will be used include density functional theory and many-body
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, 7503–7507 (2015) • collaborate with theoreticians at CEMES to compare experiments with the band structure first-principles calculations based on the density functional theory (DFT). The National Intense
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including strongly correlated fermion materials, high-temperature superconductivity, topological electronic states of matter, developments and applications of computational methods at the density-functional
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strongly recommended. • High Performance Computing. • Experience with High Throughput Calculations will be valued but it is not essential. • Previous knowledge of Density Functional Theory (DFT) and
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performing atomistic simulations with Density Functional Theory and Molecular Dynamics. Data analysis and coarse graining in order to provide parametrisations for upper scale models (Kinetic Monte Carlo and
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Skills Familiarity with density functional theory and beyond-mean-field techniques. Knowledge of high-performance computing methods. The duties, qualification requirements, and language skills of a
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in Journal Citation Indexed (JCR) journals. Qualification or experience in any of the following disciplines: Life Cycle Assessment, Density Functional Theory or Materials Experimentation
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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum