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Updated: Jun 17, 2025
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Fabrication and Characterization of Superconducting Resonators
Published on: May 21, 2016
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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.
The Journal of Physical Chemistry Letters
|August 6, 2024
Summary
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.
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.
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