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on github . [1] L.M. Hale, Z.T. Trautt, and C.A. Becker (2018), "Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic
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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
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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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for candidates with interests in multiscale simulations of complex physical phenomena, from the atomistic/electronic scale to mesocopics and beyond. Of particular interest is the development and application
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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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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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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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states, charge density waves, superconductivity, and quantum magnetism - Kagome materials and superconducting hydrides - Machine learning interatomic potentials (MLIPs) and data-driven atomistic
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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