Saved in:
| Main Authors: | , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2406.07531 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866916413213507584 |
|---|---|
| author | Li, Jiachen Zhu, Tianyu |
| author_facet | Li, Jiachen Zhu, Tianyu |
| contents | Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical mean-field theory that uses non-interacting bath, derives bath representation with general two-particle interactions in a systematically improvable manner. The resulting interacting-bath dynamical embedding theory (ibDET) utilizes an efficient real-axis coupled-cluster solver to compute the self-energy, approaching the full system limit at much reduced cost. When combined with the GW theory, GW+ibDET achieves good agreement with experimental spectral properties across a range of semiconducting, insulating and metallic materials. Our approach also enables quantifying the role of non-local electron correlation in determining material properties and addressing the long-standing debate on the bandwidth narrowing of metallic sodium. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_07531 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Interacting-bath dynamical embedding for capturing non-local electron correlation in solids Li, Jiachen Zhu, Tianyu Materials Science Chemical Physics Computational Physics Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical mean-field theory that uses non-interacting bath, derives bath representation with general two-particle interactions in a systematically improvable manner. The resulting interacting-bath dynamical embedding theory (ibDET) utilizes an efficient real-axis coupled-cluster solver to compute the self-energy, approaching the full system limit at much reduced cost. When combined with the GW theory, GW+ibDET achieves good agreement with experimental spectral properties across a range of semiconducting, insulating and metallic materials. Our approach also enables quantifying the role of non-local electron correlation in determining material properties and addressing the long-standing debate on the bandwidth narrowing of metallic sodium. |
| title | Interacting-bath dynamical embedding for capturing non-local electron correlation in solids |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2406.07531 |