Cumulant Green's function methods for molecules
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866910343792427008 |
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| author | Loos, Pierre-François Marie, Antoine Ammar, Abdallah |
| author_facet | Loos, Pierre-François Marie, Antoine Ammar, Abdallah |
| contents | The cumulant expansion of the Green's function is a computationally efficient beyond-$GW$ approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous $GW$ approximation of many-body perturbation theory, \textit{ab initio} cumulant expansions performed on top of $GW$ ($GW$+C) have demonstrated the capability to handle multi-particle processes by incorporating higher-order correlation effects or vertex corrections, yielding better agreements between experiment and theory for satellite structures. While widely employed in condensed matter physics, very few applications of $GW$+C have been published on molecular systems. Here, we assess the performance of this scheme on a series of 10-electron molecular systems (\ce{Ne}, \ce{HF}, \ce{H2O}, \ce{NH3}, and \ce{CH4}) where full configuration interaction estimates of the outer-valence quasiparticle and satellite energies are available. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2402_16414 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Cumulant Green's function methods for molecules Loos, Pierre-François Marie, Antoine Ammar, Abdallah Chemical Physics Materials Science Strongly Correlated Electrons Nuclear Theory The cumulant expansion of the Green's function is a computationally efficient beyond-$GW$ approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous $GW$ approximation of many-body perturbation theory, \textit{ab initio} cumulant expansions performed on top of $GW$ ($GW$+C) have demonstrated the capability to handle multi-particle processes by incorporating higher-order correlation effects or vertex corrections, yielding better agreements between experiment and theory for satellite structures. While widely employed in condensed matter physics, very few applications of $GW$+C have been published on molecular systems. Here, we assess the performance of this scheme on a series of 10-electron molecular systems (\ce{Ne}, \ce{HF}, \ce{H2O}, \ce{NH3}, and \ce{CH4}) where full configuration interaction estimates of the outer-valence quasiparticle and satellite energies are available. |
| title | Cumulant Green's function methods for molecules |
| topic | Chemical Physics Materials Science Strongly Correlated Electrons Nuclear Theory |
| url | https://arxiv.org/abs/2402.16414 |