Core binding energies of solids with periodic EOM-CCSD
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arXiv
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| Auteurs principaux: | , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915421275291648 |
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| author | Vo, Ethan A. Berkelbach, Timothy C. |
| author_facet | Vo, Ethan A. Berkelbach, Timothy C. |
| contents | We report the core binding energies of K-edge and L-edge transitions in simple semiconducting and insulating solids using periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). In our all-electron calculations, we use triple zeta basis sets with core correlation, and we sample the Brillouin zone using up to 4x4x4 k-points. Our final numbers, which are obtained through composite corrections and extrapolation to the thermodynamic limit, exhibit errors of about 2 eV when compared to experimental values. This level of accuracy from CCSD is about the same as it is for molecules. A low-scaling approximation to EOM-CCSD performs marginally worse at lower cost, with errors of about 3 eV. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_00168 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Core binding energies of solids with periodic EOM-CCSD Vo, Ethan A. Berkelbach, Timothy C. Chemical Physics Materials Science We report the core binding energies of K-edge and L-edge transitions in simple semiconducting and insulating solids using periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). In our all-electron calculations, we use triple zeta basis sets with core correlation, and we sample the Brillouin zone using up to 4x4x4 k-points. Our final numbers, which are obtained through composite corrections and extrapolation to the thermodynamic limit, exhibit errors of about 2 eV when compared to experimental values. This level of accuracy from CCSD is about the same as it is for molecules. A low-scaling approximation to EOM-CCSD performs marginally worse at lower cost, with errors of about 3 eV. |
| title | Core binding energies of solids with periodic EOM-CCSD |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2508.00168 |