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Published December 13, 2022 | Version v1
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Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom

  • 1. Department of Physics, Eidgenössische Technische Hochschule Zürich, 8092 Zurich, Switzerland,
  • 2. Now at: Department of Chemistry, University of Zurich, 8057 Zurich, Switzerland
  • 3. Theory and Simulations of Materials (THEOS), École polytechnique fédérale de Lausanne, 1015 Lausanne, Switzerland
  • 4. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École polytechnique fédérale de Lausanne, 1015 Lausanne, Switzerland

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Description

Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham density-functional theory counterparts, as demonstrated in earlier works on benchmarks of molecules and bulk systems. This work is a complementary study where — instead of comparing against real, many-electron systems — we test Koopmans spectral functionals on Hooke's atom, a toy two-electron system that has an analytical solution. As these calculations clearly illustrate, Koopmans spectral functionals do an excellent job of describing Hooke's atom. This work also provides broader insight into the features and capabilities of Koopmans spectral functionals more generally. This repository contains data associated with the article of the same name.

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References

Preprint (Preprint where the data is discussed)
Y. Schubert, N. Marzari, E. Linscott, arXiv (2022) (in preparation)