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  3. Orbital Optimization And Neural-network-assisted Configuration Interaction Calculations Of Rydberg States.
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  3. Orbital Optimization And Neural-network-assisted Configuration Interaction Calculations Of Rydberg States.

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Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States.

Gianluca Levi1,2, Max Kroesbergen3, Louis Thirion1,3

  • 1Science Institute and Faculty of Physical Sciences, University of Iceland, 107 Reykjavík, Iceland.

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|March 24, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

Calculating Rydberg excited states of molecules is challenging due to diffuse electron distributions. This study introduces an optimized orbital approach using plane wave basis sets, improving accuracy for molecular electronic structure calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Physics

Background:

  • Rydberg excited states in molecules are difficult to model computationally.
  • Standard atomic basis sets often fail to accurately represent the diffuse electron distribution of Rydberg states.
  • This confinement leads to inaccuracies in electronic structure calculations.

Purpose of the Study:

  • To develop a more accurate computational method for calculating molecular Rydberg excited states.
  • To overcome the limitations of traditional basis sets in representing diffuse electron distributions.
  • To improve the convergence and accuracy of many-body calculations for Rydberg states.

Main Methods:

  • Utilized a plane wave basis set within a Hartree-Fock calculation for variational optimization of molecular orbitals for excited states.
  • Employed configuration interaction (CI) calculations, including full CI and neural-network-based selective CI.
  • Applied the method to H2, H2O, and NH3 molecules.

    • Main Results:

    • Optimized orbitals significantly enhanced the convergence of many-body calculations.
    • Calculations for H2, H2O, and NH3 yielded excitation energies in close agreement with experimental data.
    • The new method demonstrated superior accuracy compared to calculations using standard basis sets lacking diffuse functions.

    Conclusions:

    • The presented approach of using excited-state optimized orbitals is effective for accurate Rydberg state calculations.
    • This method overcomes the limitations of basis set confinement, providing reliable excitation energies.
    • It offers a robust alternative for electronic structure calculations of challenging Rydberg states.