A fourth-generation high-dimensional neural network potential with accurate electrostatics including...
A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer
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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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Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus unable to take global changes in the electronic structure into account, which result from long-range charge tra...
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A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer
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TN_cdi_doaj_primary_oai_doaj_org_article_f40349819e214240bffe571e08cfbe15
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_f40349819e214240bffe571e08cfbe15
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ISSN
2041-1723
E-ISSN
2041-1723
DOI
10.1038/s41467-020-20427-2
