Benchmark of GW methods for azabenzenes
- Many-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 G(0)W(0), through partial self-consistency in the eigenvalues and in the Green's function (scGW(0)), 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 G(0)W(0) and scGW(0) provide spectra in better agreement with the PES than scGW.
Author details: | Noa Marom, Fabio Caruso, Xinguo Ren, Oliver T. Hofmann, Thomas Körzdörfer, James R. Chelikowsky, Angel Rubio, Matthias Scheffler, Patrick Rinke |
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DOI: | https://doi.org/10.1103/PhysRevB.86.245127 |
ISSN: | 1098-0121 |
Title of parent work (English): | Physical review : B, Condensed matter and materials physics |
Publisher: | American Physical Society |
Place of publishing: | College Park |
Publication type: | Article |
Language: | English |
Year of first publication: | 2012 |
Publication year: | 2012 |
Release date: | 2017/03/26 |
Volume: | 86 |
Issue: | 24 |
Number of pages: | 16 |
Funding institution: | DOE [DE-SC000887]; MEC [FIS2011- 65702-C02-01]; Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07]; European Research Council [ERC-2010-AdG - 267374] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
Peer review: | Referiert |