Matches in SemOpenAlex for { <https://semopenalex.org/work/W4301332309> ?p ?o ?g. }
Showing items 1 to 78 of
78
with 100 items per page.
- W4301332309 abstract "The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost. Applications are shown for various hydrocarbon molecules of increasing complexity and flexibility, and demonstrate the accuracy of the model when predicting the density on octane and octatetraene after training exclusively on butane and butadiene. This transferable, data-driven model can be used to interpret experiments, initialize electronic structure calculations, and compute electrostatic interactions in molecules and condensed-phase systems." @default.
- W4301332309 created "2022-10-05" @default.
- W4301332309 creator A5007563039 @default.
- W4301332309 creator A5021241296 @default.
- W4301332309 creator A5025500898 @default.
- W4301332309 creator A5026348547 @default.
- W4301332309 creator A5049876834 @default.
- W4301332309 creator A5055934562 @default.
- W4301332309 date "2018-09-14" @default.
- W4301332309 modified "2023-09-28" @default.
- W4301332309 title "A Transferable Machine-Learning Model of the Electron Density" @default.
- W4301332309 doi "https://doi.org/10.48550/arxiv.1809.05349" @default.
- W4301332309 hasPublicationYear "2018" @default.
- W4301332309 type Work @default.
- W4301332309 citedByCount "0" @default.
- W4301332309 crossrefType "posted-content" @default.
- W4301332309 hasAuthorship W4301332309A5007563039 @default.
- W4301332309 hasAuthorship W4301332309A5021241296 @default.
- W4301332309 hasAuthorship W4301332309A5025500898 @default.
- W4301332309 hasAuthorship W4301332309A5026348547 @default.
- W4301332309 hasAuthorship W4301332309A5049876834 @default.
- W4301332309 hasAuthorship W4301332309A5055934562 @default.
- W4301332309 hasBestOaLocation W43013323091 @default.
- W4301332309 hasConcept C121332964 @default.
- W4301332309 hasConcept C121864883 @default.
- W4301332309 hasConcept C13280743 @default.
- W4301332309 hasConcept C150708132 @default.
- W4301332309 hasConcept C152365726 @default.
- W4301332309 hasConcept C159467904 @default.
- W4301332309 hasConcept C168900304 @default.
- W4301332309 hasConcept C170122806 @default.
- W4301332309 hasConcept C185592680 @default.
- W4301332309 hasConcept C188082385 @default.
- W4301332309 hasConcept C205649164 @default.
- W4301332309 hasConcept C2524010 @default.
- W4301332309 hasConcept C33923547 @default.
- W4301332309 hasConcept C41008148 @default.
- W4301332309 hasConcept C41999313 @default.
- W4301332309 hasConcept C62520636 @default.
- W4301332309 hasConcept C86025842 @default.
- W4301332309 hasConcept C99844830 @default.
- W4301332309 hasConceptScore W4301332309C121332964 @default.
- W4301332309 hasConceptScore W4301332309C121864883 @default.
- W4301332309 hasConceptScore W4301332309C13280743 @default.
- W4301332309 hasConceptScore W4301332309C150708132 @default.
- W4301332309 hasConceptScore W4301332309C152365726 @default.
- W4301332309 hasConceptScore W4301332309C159467904 @default.
- W4301332309 hasConceptScore W4301332309C168900304 @default.
- W4301332309 hasConceptScore W4301332309C170122806 @default.
- W4301332309 hasConceptScore W4301332309C185592680 @default.
- W4301332309 hasConceptScore W4301332309C188082385 @default.
- W4301332309 hasConceptScore W4301332309C205649164 @default.
- W4301332309 hasConceptScore W4301332309C2524010 @default.
- W4301332309 hasConceptScore W4301332309C33923547 @default.
- W4301332309 hasConceptScore W4301332309C41008148 @default.
- W4301332309 hasConceptScore W4301332309C41999313 @default.
- W4301332309 hasConceptScore W4301332309C62520636 @default.
- W4301332309 hasConceptScore W4301332309C86025842 @default.
- W4301332309 hasConceptScore W4301332309C99844830 @default.
- W4301332309 hasLocation W43013323091 @default.
- W4301332309 hasLocation W43013323092 @default.
- W4301332309 hasLocation W43013323093 @default.
- W4301332309 hasLocation W43013323094 @default.
- W4301332309 hasOpenAccess W4301332309 @default.
- W4301332309 hasPrimaryLocation W43013323091 @default.
- W4301332309 hasRelatedWork W1927450619 @default.
- W4301332309 hasRelatedWork W1979862646 @default.
- W4301332309 hasRelatedWork W2012679265 @default.
- W4301332309 hasRelatedWork W2041281913 @default.
- W4301332309 hasRelatedWork W2051860689 @default.
- W4301332309 hasRelatedWork W2087598421 @default.
- W4301332309 hasRelatedWork W3012053442 @default.
- W4301332309 hasRelatedWork W3021176000 @default.
- W4301332309 hasRelatedWork W3198935186 @default.
- W4301332309 hasRelatedWork W93788290 @default.
- W4301332309 isParatext "false" @default.
- W4301332309 isRetracted "false" @default.
- W4301332309 workType "article" @default.