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- W1980904794 endingPage "3668" @default.
- W1980904794 startingPage "3662" @default.
- W1980904794 abstract "A first-principles calculation to determine the electronic properties of trans-polyacetylene using Hedin's $mathrm{GW}$ approximation for the self-energy is described. To our knowledge this work is the first application of the $mathrm{GW}$ method to a quasi-one-dimensional system. The zeroth-order approximation is used to initialize the calculation with the self-energy described by the Hartree-Fock exchange interaction. To include electron exchange and correlation beyond Hartree Fock, the first-order ($mathrm{GW}$) approximation for the self-energy is adopted. Now the self-energy is energy dependent and is described by the single-particle Green's function ($G$) and the screened Coulomb interaction ($W$). For screening the Coulomb potential the complete wave number and frequency-dependent dielectric response tensor, within the random phase approximation, is employed. The $mathrm{GW}$ calculation is carried to self-consistency. By implementing the $mathrm{GWA}$, the Hartree-Fock minimum band gap is reduced by 68% and falls within the experimentally observed range. The optical reflectance and electron-energy-loss function, calculated with local field and lifetime effects, are presented and compared with experiment." @default.
- W1980904794 created "2016-06-24" @default.
- W1980904794 creator A5047778926 @default.
- W1980904794 creator A5050512719 @default.
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- W1980904794 date "1996-02-15" @default.
- W1980904794 modified "2023-10-18" @default.
- W1980904794 title "Quasiparticle spectra of<i>trans</i>-polyacetylene" @default.
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- W1980904794 doi "https://doi.org/10.1103/physrevb.53.3662" @default.
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