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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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-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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), uncertainty quantification, and atomistic simulations within the FNR-funded UMLFF project. MLFFs have transformed atomistic simulations, offering quantum-chemical accuracy for large systems. However, they
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mechanisms occurring in these materials and their synthesis over all relevant length scales (e.g., cutting-edge ab initio methods, atomistic simulation methods, multi-scale modelling, machine learning) High
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of Rome Tor Vergata. Deadline for EOI applications: 21 February 2026. The PhD project will focus on the development of fully atomistic multiscale theoretical and computational approaches to describe light
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methods to simulate between functional chemically active surfaces and molecules/liquids. Central methodologies include: static DFT calculations; TBMD and AIMD; classical atomistic and coarse-grained
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and Simulation Group at ICN2 conducts cutting-edge research in computational materials science, focusing on electronic structure methods, atomistic simulations, and multiscale modelling. The group
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SD- 26053 PHD IN ULTRA-FAST MACHINE-LEARNING INTERATOMIC POTENTIALS FOR NANOINDENTATION OF TIC MA...
Temporary contract | 14 + 22 + 14 months | Belvaux Are you fascinated by data-driven atomistic simulations for materials science? So are we! Come and join us. We seek a highly motivated and capable