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Journal Article

Benchmark of GW methods for azabenzenes

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21420

Caruso,  Fabio
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21998

Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21637

Hofmann,  Oliver T.
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22028

Rubio,  Angel
Theory, Fritz Haber Institute, Max Planck Society;
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

e245127.pdf
(Publisher version), 5MB

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Citation

Marom, N., Caruso, F., Ren, X., Hofmann, O. T., Körzdörfer, T., Chelikowsky, J. R., et al. (2012). Benchmark of GW methods for azabenzenes. Physical Review B, 86(24): 245127. doi:10.1103/PhysRevB.86.245127.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000E-742A-9
Abstract
Many-body perturbation theory in theGW 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) experimentswith respect to allmeasured 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.