Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions
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arXiv
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| Auteurs principaux: | , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866909336183242752 |
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| author | Peng, Bo Pathak, Himadri Panyala, Ajay Vila, Fernando D. Rehr, John J. Kowalski, Karol |
| author_facet | Peng, Bo Pathak, Himadri Panyala, Ajay Vila, Fernando D. Rehr, John J. Kowalski, Karol |
| contents | In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function approach [J. Chem. Phys. 2020, 152, 174113]. We specifically focus on identifying the limitations of the original time-dependent coupled cluster (TDCC) ansatz and propose an enhanced double TDCC ansatz ensuring the exactness in the expansion limit. Additionally, we introduce a practical cluster-analysis-based approach for characterizing the peaks in the computed spectral function from the RT-EOM-CC cumulant Green's function approach, which is particularly useful for the assignments of satellite peaks when many-body effects dominate the spectra. Our preliminary numerical tests focus on reproducing, approximating, and characterizing the exact impurity Green's function of the three-site and four-site single impurity Anderson models using the RT-EOM-CC cumulant Green's function approach. The numerical tests allow us to have a direct comparison between the RT-EOM-CC cumulant Green's function approach and other Green's function approaches in the numerical exact limit. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_00989 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions Peng, Bo Pathak, Himadri Panyala, Ajay Vila, Fernando D. Rehr, John J. Kowalski, Karol Chemical Physics In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function approach [J. Chem. Phys. 2020, 152, 174113]. We specifically focus on identifying the limitations of the original time-dependent coupled cluster (TDCC) ansatz and propose an enhanced double TDCC ansatz ensuring the exactness in the expansion limit. Additionally, we introduce a practical cluster-analysis-based approach for characterizing the peaks in the computed spectral function from the RT-EOM-CC cumulant Green's function approach, which is particularly useful for the assignments of satellite peaks when many-body effects dominate the spectra. Our preliminary numerical tests focus on reproducing, approximating, and characterizing the exact impurity Green's function of the three-site and four-site single impurity Anderson models using the RT-EOM-CC cumulant Green's function approach. The numerical tests allow us to have a direct comparison between the RT-EOM-CC cumulant Green's function approach and other Green's function approaches in the numerical exact limit. |
| title | Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2406.00989 |