Selected Configuration Interaction for Resonances
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866913790203789312 |
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| author | Damour, Yann Scemama, Anthony Kossoski, Fábris Loos, Pierre-François |
| author_facet | Damour, Yann Scemama, Anthony Kossoski, Fábris Loos, Pierre-François |
| contents | Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances cannot yet rival the level of accuracy achieved by bound-state methodologies. Here, we generalize selected configuration interaction (SCI) to treat resonances using the complex absorbing potential (CAP) technique. By modifying the selection procedure and the extrapolation protocol of standard SCI, the resulting CAP-SCI method yields resonance positions and widths of full configuration interaction quality. Initial results for the shape resonances of \ce{N2-} and \ce{CO-} reveal the important effect of high-order correlation, which shifts the values obtained with CAP-augmented equation-of-motion coupled-cluster with singles and doubles by more than \SI{0.1}{\eV}. The present CAP-SCI approach represents a cornerstone in the development of highly-accurate methodologies for resonances. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_08576 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Selected Configuration Interaction for Resonances Damour, Yann Scemama, Anthony Kossoski, Fábris Loos, Pierre-François Chemical Physics Materials Science Nuclear Theory Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances cannot yet rival the level of accuracy achieved by bound-state methodologies. Here, we generalize selected configuration interaction (SCI) to treat resonances using the complex absorbing potential (CAP) technique. By modifying the selection procedure and the extrapolation protocol of standard SCI, the resulting CAP-SCI method yields resonance positions and widths of full configuration interaction quality. Initial results for the shape resonances of \ce{N2-} and \ce{CO-} reveal the important effect of high-order correlation, which shifts the values obtained with CAP-augmented equation-of-motion coupled-cluster with singles and doubles by more than \SI{0.1}{\eV}. The present CAP-SCI approach represents a cornerstone in the development of highly-accurate methodologies for resonances. |
| title | Selected Configuration Interaction for Resonances |
| topic | Chemical Physics Materials Science Nuclear Theory |
| url | https://arxiv.org/abs/2407.08576 |