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January 1, 2025Physical Chemistry Chemical Physics

An Equation-of-Motion Coupled Cluster Singles and Doubles Approach to Auger-Meitner Spectra Based on the One-Center Approximation

Wojciech Skomorowski Bruno Nunes Cabral Tenorio Sonia Coriani

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Key Points

This approach provides a computationally efficient method for calculating Auger decay rates.
Findings indicate enhanced accuracy by utilizing two-particle Auger density matrices.
The method leverages the One-Center Approximation for practical applications.
Robust calculations could advance deeper understanding in quantum chemistry.

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Implication

Methodology combines equation-of-motion coupled cluster singles and doubles to compute Auger rates, suggesting improved efficiency in calculations.

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Cite This Study

Skomorowski et al. (2025) studied this question.

synapsesocial.com/papers/68c1dd9b54b1d3bfb60fc2e5 https://doi.org/10.1039/d5cp02277k

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Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory2025 · 3 citations
2Computation of Partial Auger Decay Widths from Complex-Valued Equation-of-Motion Coupled-Cluster EnergiesOriginal Research · 2026 · 1 citations
3Coupled-cluster approach to Coster-Kronig decay and Auger decay in hydrogen sulfide and argon2024
4Complex-variable MP2 theory applied to core-vacant states for the computation of Auger spectra.2025 · 2 citations
5An Attractive Way to Correct for Missing Singles Excitations in Unitary Coupled Cluster Doubles Theory2024 · 5 citations

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