4.7 Article

Can exact conditions improve machine-learned density functionals?

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 24, Pages -

Publisher

AIP Publishing
DOI: 10.1063/1.5025668

Keywords

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Funding

  1. National Science Foundation Graduate Research Fellowship [DGE-1321846]
  2. NSF [CHE-1240252]
  3. Institut quantique

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Historical methods of functional development in density functional theory have often been guided by analytic conditions that constrain the exact functional one is trying to approximate. Recently, machine-learned functionals have been created by interpolating the results from a small number of exactly solved systems to unsolved systems that are similar in nature. For a simple one-dimensional system, using an exact condition, we find improvements in the learning curves of a machine learning approximation to the non-interacting kinetic energy functional. We also find that the significance of the improvement depends on the nature of the interpolation manifold of the machine-learned functional. Published by AIP Publishing.

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