Title:
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Local and non-local vertex corrections beyond the GW approximation
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In order to increase the predictive pmver of electronic structure calculations on
atomic and condensed matter systems, this work explores vertex corrections within
the framework of many-body perturbation theory. Hedin's GW approximation has,
during the last decades, emerged as a powerful technique to calculate single-particle
energy excitation levels in both extended and isolated systems, where other current
methods usually fail to account properly for screening. GW calculations should in
principle be performed in a self-consistent manner, i.e. be taken by several iterations
to their solution, starting from a Hartree zeroth-order calculation. If the initial
Green's function is constructed from single-particle orbitals with a zeroth-order approximation
to the self-energy like DFT, there is in principle a vertex given by the
first iteration. This is routinely ignored in standard calculations today, which are
typically perfomed with only a single iteration. vVe have investigated the effects of
the vertex correction derived from the DFT starting point in single iterations on
two systems, the homogenous electron gas, and closed shell atoms. vVe ~nd that a
local potential, i.e. depending on the density at one point only, gives a pathological
subsequent vertex correction, if it is consistently applied. To'cure these pathologies,
we propose nonlocal initial approximations to the starting self-energy. The vertices
subsequently derived from these are well-behaved and can capture many physical
effects beyond the one-shot G(O)W(O) approach. Finally, we investigate the interplay
of these vertices with self-consistency in GW calculations.
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