Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 5 of 5 for “"atomistic systems"”.
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Applicability Of Continuum Fracture Mechanics In Atomistic Systems
… However, due to the discrete nature of the atomistic structures without stress singularity, there might be discrepancy between the failure prediction and the reality of nanostructured materials. Defining the local atomistic stress with convergence within one lattice ensures the near-tip …
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Results on the interaction between atomistic and continuum models
In this thesis, we develop continuum notions for atomistic systems which play an important role in developing accurate constitutive relations for continuum models, and robust multiscale methods for studying systems with multiple length and time scales. We use a unified framework to study the …
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Modeling larger length and time scales in machine learning force fields
… learn across all relevant length scales in atomistic systems.
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Improving supervised machine learning for materials science
… current deep representation learning models for atomistic systems can capture human knowledge of crystal structures, and find that current graph neural networks can capture knowledge of local atomic environments but cannot capture periodicity of crystal structures. As an initial solution, we …
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Accelerator-based look-up table for coarse-grained molecular dynamics computations
… routines in MD packages, particularly for large systems, are the ones involving the computation of intermolecular energy and forces for each molecule. Many fully atomistic systems such as CHARMM and NAMD have been refined over the years to improve their efficiency. But, simulating complex …