Levels of self-consistency in the GW approximation
Stan, A., Dahlen, N.E., & van Leeuwen, R. (2009). Levels of self-consistency in the GW approximation. Journal of chemical physics, (130), 114105. https://doi.org/10.1063/1.3089567
Julkaistu sarjassa
Journal of chemical physicsPäivämäärä
2009Tekijänoikeudet
© 2009 American Institute of Physics.
We perform GW calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials, and particle number conservation. We further propose a partially self-consistent GW scheme in which we keep the correlation part of the self-energy fixed within the self-consistency cycle. This approximation is compared to the fully self-consistent GW results and to the GW0 and the G0W0 approximations. Total energies, ionization potentials, and two-electron removal energies obtained with our partially self-consistent GW approximation are in excellent agreement with fully self-consistent GW results while requiring only a fraction of the computational effort. We also find that self-consistent and partially self-consistent schemes provide ionization energies of similar quality as the G0W0 values but yield better total energies and energy differences.
Julkaisija
American Institute of PhysicsISSN Hae Julkaisufoorumista
0021-9606Asiasanat
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https://converis.jyu.fi/converis/portal/detail/Publication/19389136
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