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Physical Review B
Volumn 93, Issue 11, 2016, Pages
GW with linearized augmented plane waves extended by high-energy local orbitals
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EID: 84960849266     PISSN: 24699950     EISSN: 24699969     Source Type: Journal    
DOI: 10.1103/PhysRevB.93.115203     Document Type: Article
Times cited : (108)
References (66)
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    • In the (Equation presented) approach, the screened Coulomb interaction (Equation presented) is fixed to that calculated from the reference Kohn-Sham orbital energies and wave functions (Equation presented), but the Green's function (Equation presented) is self-consistently calculated with quasiparticle energies. See, e.g., Refs. [18] and [27] for more details
    • In the (Equation presented) approach, the screened Coulomb interaction (Equation presented) is fixed to that calculated from the reference Kohn-Sham orbital energies and wave functions (Equation presented), but the Green's function (Equation presented) is self-consistently calculated with quasiparticle energies. See, e.g., Refs. [18] and [27] for more details.
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    • See Supplemental Material at for additional computational details and data
    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.93.115203 for additional computational details and data.
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    • In an erratum (Ref. [66]) to Ref. [24], Friedrich claimed that by considering the second-order derivative LO in the SCF calculation, the LDA gap of wz-ZnO decreases from 0.84 to 0.73 eV, and the (Equation presented) gap decreases from 2.99 to 2.83 eV. But in our calculations using wien2k, the LDA gap using the default LAPW basis (corresponding to (Equation presented)) is 0.75 eV. Adding one HLO per (Equation presented) for (Equation presented)-3 in SCF (Equation presented), which should be numerically equivalent to using the second-order derivative LOs as in the work of Friedrich, only changes the LDA gap to 0.74 eV. In the case of PBE, using (Equation presented) in SCF changes the band gap from 0.83 to 0.82 eV. Apparently in wien2k, the default LAPW basis is already accurate enough for LDA/GGA SCF calculations. We also note that our LDA and PBE gaps agree quite well with the PAW results (LDA: 0.75 eV from Ref. [25] and PBE: 0.80 eV from Ref. [56])
    • In an erratum (Ref. [66]) to Ref. [24], Friedrich claimed that by considering the second-order derivative LO in the SCF calculation, the LDA gap of wz-ZnO decreases from 0.84 to 0.73 eV, and the (Equation presented) gap decreases from 2.99 to 2.83 eV. But in our calculations using wien2k, the LDA gap using the default LAPW basis (corresponding to (Equation presented)) is 0.75 eV. Adding one HLO per (Equation presented) for (Equation presented)-3 in SCF (Equation presented), which should be numerically equivalent to using the second-order derivative LOs as in the work of Friedrich, only changes the LDA gap to 0.74 eV. In the case of PBE, using (Equation presented) in SCF changes the band gap from 0.83 to 0.82 eV. Apparently in wien2k, the default LAPW basis is already accurate enough for LDA/GGA SCF calculations. We also note that our LDA and PBE gaps agree quite well with the PAW results (LDA: 0.75 eV from Ref. [25] and PBE: 0.80 eV from Ref. [56]). We have also done (Equation presented) calculations using HLO-improved PBE effective potentials, and their effects on the (Equation presented) results are also marginal.
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