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author:

Wu, X.H. (Wu, X.H..) [1] | Ren, Z.X. (Ren, Z.X..) [2] | Zhao, P.W. (Zhao, P.W..) [3]

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Abstract:

The accurate description of deformed atomic nuclei by orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for quantum shell effects. Orbital-free density functional theory is, in principle, capable of describing all nuclear effects, as guaranteed by the Hohenberg-Kohn theorem. However, from a microscopic perspective, shell and deformation effects are intrinsically connected to single-orbital structures, posing a significant challenge for orbital-free approaches. Here, we develop a machine-learning-based orbital-free density functional theory, enabling the description of ground-state properties and potential energy curves for both spherical 16O and deformed 20Ne nuclei. To our knowledge, this is the inaugural instance where a fully orbital-free energy density functional has succeeded in taming the complex nuclear shell and deformation effects. It demonstrates that the orbital-free approach, rooted directly in the Hohenberg-Kohn theorem, is not only a theoretical concept but also a practical one for nuclear systems. © The Author(s) 2025.

Keyword:

Density functional theory Ground state Learning systems Machine learning Molecular physics Potential energy Quantum chemistry Shells (structures)

Community:

  • [ 1 ] [Wu, X.H.]Department of Physics, Fuzhou University, Fuzhou, Fujian, China
  • [ 2 ] [Wu, X.H.]State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing, China
  • [ 3 ] [Ren, Z.X.]State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing, China
  • [ 4 ] [Ren, Z.X.]Institute for Advanced Simulation, Forschungszentrum Jülich, Jülich, Germany
  • [ 5 ] [Ren, Z.X.]Helmholtz-Institut für Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Universität Bonn, Bonn, Germany
  • [ 6 ] [Zhao, P.W.]State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing, China

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Source :

Communications Physics

Year: 2025

Issue: 1

Volume: 8

5 . 4 0 0

JCR@2023

Cited Count:

WoS CC Cited Count:

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ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 4

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