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Can exact conditions improve machine-learned density functionals?
Jacob Hollingsworth1, Li Li1, Thomas E Baker1
1Department of Physics and Astronomy, University of California, Irvine, California 92697, USA.
Abstract:
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.
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