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Dynamic Atomistic Predictions of Crystalline, Crystal Defect and Liquid Metal Properties NIST only participates in the February and August reviews. Classical interatomic potentials provide a means
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 3 days ago
of spin–lattice models tailored to specific classes of magnetic materials, - validation of the developed models using representative systems through atomistic simulations and spin‑dynamics calculations
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workflow that maps first-principles electronic-structure data onto predictive atomistic spin-Hamiltonians and device-scale dynamical models. The candidate will run high-throughput, relativistic DFT
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mechanisms governing their catalytic activity remain poorly understood. Their structural heterogeneity and chemical complexity make accurate atomistic modeling particularly challenging.[1] Recent advances in
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 3 days ago
dynamics using such atomistic simulators as VAMPIRE, UppsASD, LAMMPS with SPIN package, mumax3 or similar (ab initio methods would be a strong advantage). We offer: · work in a promising organization
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& Responsibilities Perform large-scale electronic structure and atomistic simulations (DFT, AIMD, NEB) to study ion mobility in aluminosilicate and oxide frameworks. Generate datasets linking structure, environment
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 5 days ago
dynamics using such atomistic simulators as VAMPIRE, UppsASD, LAMMPS with SPIN package, mumax3 or similar (ab initio methods would be a strong advantage). We offer: · work in a promising organization
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-based surface hopping (X-SH). Applications will be carried out in collaboration with experimental groups aiming to understand at atomistic resolution how electronic excitations (``excitons”) dissociate
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substrate effects using a combination of TB-SMA and Tersoff potentials. Perform atomistic simulations (molecular dynamics and Monte Carlo) to generate diverse and realistic structural configurations
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, the postdoctoral researcher will be responsible for contributing to the development of advanced methodologies for predicting crystal structures (CSP) based solely on their chemical composition and atomistic modeling