Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures w...
Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy
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London: Nature Publishing Group UK
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English
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London: Nature Publishing Group UK
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Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the ab initio framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based tight-binding approach with ab initio accuracy to address this issue. By training on structural data and correspo...
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Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy
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TN_cdi_doaj_primary_oai_doaj_org_article_5ab7817442694e2e9582ca28706a9e3f
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_5ab7817442694e2e9582ca28706a9e3f
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ISSN
2041-1723
E-ISSN
2041-1723
DOI
10.1038/s41467-024-51006-4
