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Robust Analytic-Continuation Approach to Many-Body GW Calculations
journal contribution
posted on 2020-02-21, 16:44 authored by Ivan Duchemin, Xavier BlaseThe
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.
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setreal-energy axiscalculationcontour-deformationfrequencyaccountingself-energy operatorGW self-energybasisquasiparticle lifetimesresponse functionscore statesapproachdifficultyscreened-CoulombMany-Body GW Calculationsgeneralizinganalytic-continuation techniquesgapRobust Analytic-Continuation Approachanalytic-continuation scheme
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