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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2020

Robust Analytic-Continuation Approach to Many-Body GW Calculations

Ivan Duchemin
Xavier Blase

Résumé

The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging contour-deformation and analytic-continuation techniques, we show on the basis of extensive calculations for large molecular sets that it is preferable to perform an analytic continuation of the dynamically screened Coulomb potential W rather than the much more structured self-energy operator. The case of states lying far away from the gap, including core states, is addressed by generalizing the analytic continuation scheme, accounting further for quasiparticle lifetimes.
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Dates et versions

hal-02766493 , version 1 (04-06-2020)

Identifiants

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Ivan Duchemin, Xavier Blase. Robust Analytic-Continuation Approach to Many-Body GW Calculations. Journal of Chemical Theory and Computation, 2020, 16 (3), pp.1742-1756. ⟨10.1021/acs.jctc.9b01235⟩. ⟨hal-02766493⟩
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