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From Fundamental First-Principle Calculations to NanoEngineering Applications: Review of the NESSIE project

This paper outlines how modern first-principle calculations can adequately address the needs for ever higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, and pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials.

preprint2020arXivOpen access
James KestynEric Polizzi
cond-mat.mtrl-sciphysics.comp-phphysics.chem-ph
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James KestynEric Polizzi

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