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Robust Analytic-Continuation Approach to Many-Body GW Calculations

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journal contribution
posted on 21.02.2020, 16:44 by Ivan Duchemin, Xavier Blase
The analytic continuation of the GW self-energy from the imaginary to the real-energy axis is a central difficulty for approaches exploiting the favorable 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.