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Transferable Machine-Learning Model of the Electron Density.

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, accelerate electronic structure calculations, and compute electrostatic interactions in molecules and condensed-phase systems.

SUBMITTER: Grisafi A

PROVIDER: S-EPMC6346381 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature

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Transferable Machine-Learning Model of the Electron Density.

Grisafi Andrea A Fabrizio Alberto A Meyer Benjamin B Wilkins David M DM Corminboeuf Clemence C Ceriotti Michele M

ACS central science 20181226 1

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 ...[more]

PMID: 30693325

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