Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit
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arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866910861887537152 |
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| author | Moerman, Evgeny Gallo, Alejandro Irmler, Andreas Schäfer, Tobias Hummel, Felix Grüneis, Andreas Scheffler, Matthias |
| author_facet | Moerman, Evgeny Gallo, Alejandro Irmler, Andreas Schäfer, Tobias Hummel, Felix Grüneis, Andreas Scheffler, Matthias |
| contents | We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The quasi-particle energies are computed at the level of equation-of-motion coupled-cluster theory for ionization (IP-EOM-CC) and electron attachment processes (EA-EOM-CC). By introducing an electronic correlation structure factor, the expected asymptotic convergence rates for systems with different dimensionality are formally derived. We rigorously test these derivations through numerical simulations for trans-Polyacetylene using IP/EA-EOM-CCSD and the G0W0@HF approximation, which confirm the predicted convergence behavior. Our findings provide a solid foundation for efficient schemes to correct finite-size errors in IP/EA-EOM-CCSD calculations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_03721 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit Moerman, Evgeny Gallo, Alejandro Irmler, Andreas Schäfer, Tobias Hummel, Felix Grüneis, Andreas Scheffler, Matthias Materials Science We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The quasi-particle energies are computed at the level of equation-of-motion coupled-cluster theory for ionization (IP-EOM-CC) and electron attachment processes (EA-EOM-CC). By introducing an electronic correlation structure factor, the expected asymptotic convergence rates for systems with different dimensionality are formally derived. We rigorously test these derivations through numerical simulations for trans-Polyacetylene using IP/EA-EOM-CCSD and the G0W0@HF approximation, which confirm the predicted convergence behavior. Our findings provide a solid foundation for efficient schemes to correct finite-size errors in IP/EA-EOM-CCSD calculations. |
| title | Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit |
| topic | Materials Science |
| url | https://arxiv.org/abs/2409.03721 |