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be delocalised, hence describable with standard DFT exchange and correlation, or localised and subject to strong correlations. This aspect and the local structural and compositional environment
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machine-learning surrogate models capable of delivering near-DFT (density functional theory) accuracy in just a few CPU seconds per structure. This approach will enable the high-throughput screening of tens
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(CFD), including chemical reaction models, but could also involve other modeling methods such as Density Functional Theory (DFT) or kinetic Monte Carlo. Your qualifications You have graduated at Master’s
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Qualifications Familiar with Ab-initio calculation packages (VASP(plane wave basis set), JAGUAR(Gaussian basis sets), CRYSTAL(hybrid DFT with Gaussian basis sets)), MD simulation software (LAMMPS), bond-detecting
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Michelle Spencer (michelle.spencer@rmit.edu.au ), specifically mentioning this scholarship, to express their interest and apply through the RMIT application process. Candidates with prior experience in DFT
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for the new green steels compositions, including impurities and tramp elements. These models should enable density-functional-theory (DFT) accurate large scale atomistic simulations of defects including
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density-functional-theory (DFT) accurate large scale atomistic simulations of defects including dislocations, grain boundaries and precipitates, as well as phase diagrams exploration. A key challenge faced
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, HNMR, BET etc.) will be employed to characterize the carbon nanofiber structures. For molecular level, understanding, DFT modeling will be employed. The project would require fundamental investigations
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on novel high-resolution microscopy techniques to experimentally quantify transition probabilities, alongside density functional theory (DFT) calculations of defects in feldspar. This inter-disciplinary
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to analyze crystallographic data and model electronic structures in complex materials. The work involves creating code for processing diffuse scattering data, performing density functional theory (DFT