Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2023
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| _version_ | 1866914651938226176 |
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| author | Amblard, David Blase, Xavier Duchemin, Ivan |
| author_facet | Amblard, David Blase, Xavier Duchemin, Ivan |
| contents | We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is based on a fragment approximation in the construction of the Green's function and independent-electron susceptibilities. Further, the environing fragments susceptibility matrices are reduced to a minimal but accurate representation preserving low order polarizability tensors through a constrained minimization scheme. This approach dramatically reduces the cost associated with inverting the Dyson equation for the screened Coulomb potential $W$, while preserving the description of short to long-range screening effects. The efficiency and accuracy of the present scheme is exemplified in the paradigmatic cases of fullerene bulk, surface, subsurface, and slabs with varying number of layers. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2308_11252 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach Amblard, David Blase, Xavier Duchemin, Ivan Chemical Physics Materials Science We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is based on a fragment approximation in the construction of the Green's function and independent-electron susceptibilities. Further, the environing fragments susceptibility matrices are reduced to a minimal but accurate representation preserving low order polarizability tensors through a constrained minimization scheme. This approach dramatically reduces the cost associated with inverting the Dyson equation for the screened Coulomb potential $W$, while preserving the description of short to long-range screening effects. The efficiency and accuracy of the present scheme is exemplified in the paradigmatic cases of fullerene bulk, surface, subsurface, and slabs with varying number of layers. |
| title | Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2308.11252 |