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Volumn 89, Issue 15, 2014, Pages

Fully self-consistent GW and quasiparticle self-consistent GW for molecules

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EID: 84899745553     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.89.155417     Document Type: Article
Times cited : (153)

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    • See Supplemental Material at for more details on the fine structure of the satellites that appear in the density of the states of the SC(Equation presented) and QS(Equation presented) calculations and for geometries used in GW calculations
    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.89.155417 for more details on the fine structure of the satellites that appear in the density of the states of the SC(Equation presented) and QS(Equation presented) calculations and for geometries used in GW calculations.
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    • From these HF calculations, we can also compute an approximation to the vertical IPs of the molecules. However, such (Equation presented)SCF-HF IPs deviate severely from the experimental and CCSD results. The MAE of the (Equation presented)SCF-HF IPs with respect to the CCSD calculations is 1.0 eV, with a maximal error of (Equation presented)1.5 eV for the LiF molecule. These errors are substantially larger that those of the different (Equation presented) schemes described in the paper and indicate the importance of correlation effects for the estimation of molecular IPs. Indeed, (Equation presented)SCF-HF IPs are known to be significantly worser than those obtained from (Equation presented)SCF-DFT calculations [77, 78]
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