Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2023

Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach

David Amblard
Xavier Blase
Ivan Duchemin

Résumé

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.
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Dates et versions

hal-04256157 , version 1 (24-10-2023)

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David Amblard, Xavier Blase, Ivan Duchemin. Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach. Journal of Chemical Physics, 2023, 159 (16), pp.164107. ⟨10.1063/5.0168755⟩. ⟨hal-04256157⟩
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