Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866913671708409856 |
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| author | Moerman, Evgeny Miranda, Henrique Gallo, Alejandro Irmler, Andreas Schäfer, Tobias Hummel, Felix Engel, Manuel Kresse, Georg Scheffler, Matthias Grüneis, Andreas |
| author_facet | Moerman, Evgeny Miranda, Henrique Gallo, Alejandro Irmler, Andreas Schäfer, Tobias Hummel, Felix Engel, Manuel Kresse, Georg Scheffler, Matthias Grüneis, Andreas |
| contents | While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe finite-size errors in feasible simulation cells. We present a hybrid approach combining EOM-CCSD with the computationally efficient $GW$ approximation to estimate thermodynamic limit band gaps for several insulators and semiconductors. Our method substantially reduces required cell sizes while maintaining accuracy. Comparisons with experimental gaps and self-consistent $GW$ calculations reveal that deviations in EOM-CCSD predictions correlate with reduced single excitation character of the excited many-electron states. Our work not only provides a computationally tractable approach to EOM-CC calculations in solids but also reveals fundamental insights into the role of single excitations in electronic-structure theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_18667 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids Moerman, Evgeny Miranda, Henrique Gallo, Alejandro Irmler, Andreas Schäfer, Tobias Hummel, Felix Engel, Manuel Kresse, Georg Scheffler, Matthias Grüneis, Andreas Materials Science While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe finite-size errors in feasible simulation cells. We present a hybrid approach combining EOM-CCSD with the computationally efficient $GW$ approximation to estimate thermodynamic limit band gaps for several insulators and semiconductors. Our method substantially reduces required cell sizes while maintaining accuracy. Comparisons with experimental gaps and self-consistent $GW$ calculations reveal that deviations in EOM-CCSD predictions correlate with reduced single excitation character of the excited many-electron states. Our work not only provides a computationally tractable approach to EOM-CC calculations in solids but also reveals fundamental insights into the role of single excitations in electronic-structure theory. |
| title | Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids |
| topic | Materials Science |
| url | https://arxiv.org/abs/2501.18667 |