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- W2808037850 abstract "The one-shot $GW$ method, beginning with the local density approximation (LDA), enables one to calculate photoemission and inverse photoemission spectra. In order to calculate photoabsorption spectra, one had to additionally solve the Bethe-Salpeter equation (BSE) for the two-particle (electron-hole) Green's function, which doubly induces evaluation errors. It has been recently reported that the $GW$+BSE method significantly underestimates the experimental photoabsorption energies (PAEs) of small molecules. In order to avoid these problems, we propose to apply the $GW(mathrm{ensuremath{Gamma}})$ method not to the neutral ground state but to the cationic state to calculate PAEs without solving the BSE, which allows a rigorous one-to-one correspondence between the photoabsorption peak and the ``extended'' quasiparticle level. We applied the self-consistent linearized $GWmathrm{ensuremath{Gamma}}$ method including the vertex correction $mathrm{ensuremath{Gamma}}$ to our method, and found that this method gives the PAEs of B, ${mathrm{Na}}_{3}$, and ${mathrm{Li}}_{3}$ to within $0.1phantom{rule{0.28em}{0ex}}mathrm{eV}$ accuracy." @default.
- W2808037850 created "2018-06-21" @default.
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- W2808037850 date "2018-06-11" @default.
- W2808037850 modified "2023-10-14" @default.
- W2808037850 title "GW(Γ) method without the Bethe-Salpeter equation for photoabsorption energies of spin-polarized systems" @default.
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- W2808037850 doi "https://doi.org/10.1103/physreva.97.060502" @default.
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