Nature Communications (Jan 2021)

Pure non-local machine-learned density functional theory for electron correlation

  • Johannes T. Margraf,
  • Karsten Reuter

DOI
https://doi.org/10.1038/s41467-020-20471-y
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 7

Abstract

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Semilocal density functionals, while computationally efficient, do not account for non-local correlation. Here, the authors propose a machine-learning approach to DFT that leads to non-local and transferable functionals applicable to non-covalent, ionic and covalent interactions across system of different sizes.