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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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Offer Description Development of atomistic ab-initio simulations and machine learning models for the study of phonon transport, phase transitions, and structural optimization of phase change materials
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approach must be combined with mechanistic models that describe the specific microstructure elements. A variety of inputs from both experimental work and simulations (i.e., first principle, atomistic, and/or
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NIST only participates in the February and August reviews. There is a growing need for high-performance materials for various technological applications. To address this need, the NIST-JARVIS (https
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applications for a PhD Student (f/m/d) in the field of Theory and Methods for Non-equilibrium Theory and Atomistic Simulations of Complex Biomolecules Possible projects are variational free energy methods
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theoretical methods and algorithms are required. The research project aims at deriving priors for Bayesian methods from atomistic simulations and machine learning. It also offers the opportunity to work with
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theoretical methods and algorithms are required. The research project aims at deriving priors for Bayesian methods from atomistic simulations and machine learning. It also offers the opportunity to work with
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on multiscale study of hydrogen embrittlement in steels. The primary mission of the postdoc is to support experimental efforts as well as large scale simulations by means atomistic simulations. Designing and
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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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with surface science. Experience with molecular dynamics simulations and at least basic knowledge of machine-learning approaches for atomistic modeling are highly desirable. Skills in Python and