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Benchmark of GW methods for azabenzenes

AuthorsMarom, Noa; Caruso, Fabio; Ren, Xinguo; Rubio, Angel ; Scheffler, Matthias; Rinke, Patrick
Issue Date2012
PublisherAmerican Physical Society
CitationPhysical Review B 86: 245127 (2012)
AbstractMany-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial self-consistency in the eigenvalues and in the Green's function (scGW0), to fully self-consistent GW (scGW). Here, we assess the performance of these methods for benzene, pyridine, and the diazines. The quasiparticle spectra are compared to photoemission spectroscopy (PES) experiments with respect to all measured particle removal energies and the ordering of the frontier orbitals. We find that the accuracy of the calculated spectra does not match the expectations based on their level of self-consistency. In particular, for certain starting points G0W0 and scGW0 provide spectra in better agreement with the PES than scGW.
DescriptionPACS number(s): 31.15.xm, 31.15.A−, 31.15.E−.-- et al.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.86.245127
Identifiersdoi: 10.1103/PhysRevB.86.245127
issn: 1098-0121
e-issn: 1550-235X
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