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Resonance is produced depending on the boundary conditions imposed on a wave. Resonance can be produced in a string under tension with symmetrical boundary conditions (i.e., has a node at each end). A node is defined as a fixed point where the string does not move. The symmetrical boundary conditions result in some frequencies resonating and producing standing waves, while other frequencies interfere destructively. Sound waves can resonate in a hollow tube, and the frequencies of the sound...
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If a driven oscillator needs to resonate at a specific frequency, then very light damping is required. An example of light damping includes playing piano strings and many other musical instruments. Conversely, to achieve small-amplitude oscillations as in a car's suspension system, heavy damping is required. Heavy damping reduces the amplitude, but the tradeoff is that the system responds at more frequencies. Speed bumps and gravel roads prove that even a car's suspension system is not...
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Selected Configuration Interaction for Resonances.

Yann Damour1, Anthony Scemama1, Fábris Kossoski1

  • 1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, 31062 Toulouse, France.

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This summary is machine-generated.

This study introduces a new computational method, CAP-SCI, to accurately calculate electronic resonances. This breakthrough allows for highly accurate predictions of resonance positions and widths, crucial for chemistry and physics.

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Area of Science:

  • Quantum chemistry
  • Atomic and molecular physics
  • Computational science

Background:

  • Electronic resonances are unstable states decaying via electron loss, found across science.
  • Existing computational methods lack the accuracy of bound-state calculations.
  • Accurate resonance characterization is vital for understanding molecular behavior.

Purpose of the Study:

  • To develop a highly accurate computational method for electronic resonances.
  • To generalize the selected configuration interaction (SCI) method for resonance calculations.
  • To achieve full configuration interaction (FCI) quality for resonance properties.

Main Methods:

  • Generalization of selected configuration interaction (SCI) using the complex absorbing potential (CAP) technique.
  • Modification of SCI's selection and extrapolation procedures for resonance treatment.
  • Application of the CAP-SCI method to N₂⁻ and CO⁻ shape resonances.

Main Results:

  • The CAP-SCI method achieves FCI-level accuracy for resonance positions and widths.
  • High-order correlation effects significantly impact resonance values ( > 0.1 eV).
  • Comparison with CAP-augmented equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) highlights the importance of higher correlations.

Conclusions:

  • The developed CAP-SCI approach provides highly accurate results for electronic resonances.
  • This method overcomes limitations of current theoretical models for resonance calculations.
  • CAP-SCI is a foundational step towards precise computational methodologies for metastable states.