Periodic Local Coupled-Cluster Theory for Insulators and Metals
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arXiv
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| Autores principales: | , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866912115099435008 |
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| author | Ye, Hong-Zhou Berkelbach, Timothy C. |
| author_facet | Ye, Hong-Zhou Berkelbach, Timothy C. |
| contents | We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and $k$-point symmetry. We discuss and compare several choices for orbital localization, fragmentation, and LNO construction. By studying diamond and lithium, we demonstrate that periodic LNO-CC theory can be applied with equal success to both insulators and metals, achieving speedups of two to three orders of magnitude even for moderately sized $k$-point meshes. Our final predictions of the equilibrium cohesive energy, lattice constant, and bulk modulus for diamond and lithium are in good agreement with previous theoretical predictions and experimental results. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_11258 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Periodic Local Coupled-Cluster Theory for Insulators and Metals Ye, Hong-Zhou Berkelbach, Timothy C. Chemical Physics Materials Science We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and $k$-point symmetry. We discuss and compare several choices for orbital localization, fragmentation, and LNO construction. By studying diamond and lithium, we demonstrate that periodic LNO-CC theory can be applied with equal success to both insulators and metals, achieving speedups of two to three orders of magnitude even for moderately sized $k$-point meshes. Our final predictions of the equilibrium cohesive energy, lattice constant, and bulk modulus for diamond and lithium are in good agreement with previous theoretical predictions and experimental results. |
| title | Periodic Local Coupled-Cluster Theory for Insulators and Metals |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2407.11258 |