Rigorous screened interactions for realistic correlated electron systems
Fuente:
arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866929280375586816 |
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| author | Scott, Charles J. C. Booth, George H. |
| author_facet | Scott, Charles J. C. Booth, George H. |
| contents | We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebraic construction rigorously conserves all instantaneous two-point correlation functions in a chosen model space at the level of the random phase approximation, improving upon the traditional uncontrolled static approximations. Applied to screened interactions within a quantum embedding framework, we demonstrate these faithfully describe the relaxation of local subspaces via downfolding high-energy physics in molecular systems, as well as enabling a systematically improvable description of the long-range plasmonic contributions in extended graphene. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2307_13584 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Rigorous screened interactions for realistic correlated electron systems Scott, Charles J. C. Booth, George H. Strongly Correlated Electrons Chemical Physics Computational Physics We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebraic construction rigorously conserves all instantaneous two-point correlation functions in a chosen model space at the level of the random phase approximation, improving upon the traditional uncontrolled static approximations. Applied to screened interactions within a quantum embedding framework, we demonstrate these faithfully describe the relaxation of local subspaces via downfolding high-energy physics in molecular systems, as well as enabling a systematically improvable description of the long-range plasmonic contributions in extended graphene. |
| title | Rigorous screened interactions for realistic correlated electron systems |
| topic | Strongly Correlated Electrons Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2307.13584 |