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Theory (DFT) calculations using established codes (e.g., VASP, FHI-aims). Demonstrated experience with traditional methods for modeling atomic site disorder, such as special quasi-random structures (SQS
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coupled effects of size exclusion, electrostatic interactions, hydration phenomena, and interfacial reaction kinetics. • Apply atomistic modeling and simulations (e.g., DFT, MD, AIMD) to provide molecular
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Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs). Extensive Knowledge In: • First-principles atomistic simulations with packages
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apply approximation methods for interpolating electronic/phononic/thermodynamic properties of disordered crystal materials. Design and implement high-throughput density functional theory (DFT) workflows
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, a Norwegian Centre of Excellence dedicated to the development and application of advanced computer simulations, including AI-based methods. The project associated with this position aims to take
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is also a Principal Investigator at the Hylleraas Centre for Quantum Molecular Science, a Norwegian Centre of Excellence dedicated to the development and application of advanced computer simulations