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the group’s research and philosophy head over to www.d2r2group.com Qualifications Strong background in ab-initio calculations of materials (density functional theory) and high-performance computing
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design (TCAD) tools should operate at the ab-initio and quantum mechanical level. Moreover, they should capture the interplay between electrical (voltage-induced currents), thermal (excitation of crystal
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(based for instance on classical and/or ab initio molecular dynamics, combined with ONIOM-type QM/MM approaches) to gain deeper insight into the structure of the HFIP solvent, its coordination properties
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, The University of Manchester. Applications are invited for a post-doctoral research associate position to work on the development and application of ab initio computational methods for simulating actinide X-ray
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programming skills in C++, LaTeX, good knowledge of Unix systems, and experience using materials data repositories such as AFLOW. · Proven experience in VASP, Quantum Espresso, FHI-AIMS, or other ab-initio
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are invited for a post-doctoral research associate position to work on the development and application of ab initio computational methods for simulating actinide X-ray spectroscopies. Ideal candidates should
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represents an area that has not yet been sufficiently explored. To this aim, the present project will employ ab initio calculations to understand the atom-scale phenomena determining the electrode surface
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functional theory (DFT), anharmonic lattice dynamics, machine learning force fields, transport, and high-performance computing (HPC). Position Specific Responsibilities/activities: Perform ab-initio
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condensed-matter physics Experience with computational modeling, ab-initio quantum dynamics Experience with large-scale code development and running computations on HPC clusters Familiarity with full quantum
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samples for the study. Further development will be granted by the dialog with advanced atomistic simulations (ab initio and tight-binding) carried out in the laboratory and the lively context offered by