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• W2564167688 abstract "Linear optical properties can be accurately calculated using the Bethe-Salpeter equation. After introducing a suitable product basis for the electron-hole pairs, the Bethe-Salpeter equation is usually recast into a complex non-Hermitian eigenvalue problem that is difficult to solve using standard eigenvalue solvers. In solid-state physics, it is therefore common practice to neglect the problematic coupling between the positive- and negative-frequency branches, reducing the problem to a Hermitian eigenvalue problem [Tamm-Dancoff approximation (TDA)]. We use time-inversion symmetry to recast the full problem into a quadratic Hermitian eigenvalue problem, which can be solved routinely using standard eigenvalue solvers even at a finite wave vector $mathbf{q}$. This allows us to access the importance of the coupling between the positive- and negative-frequency branch for prototypical solids. As a starting point for the Bethe-Salpeter calculations, we use self-consistent Green's-function methods ($mathit{GW}$), making the present scheme entirely ab initio. We calculate the optical spectra of carbon (C), silicon (Si), lithium fluoride (LiF), and the cyclic dimer ${mathrm{Li}}_{2}{mathrm{F}}_{2}$ and discuss why the differences between the TDA and the full solution are tiny. However, at finite momentum transfer $mathbf{q}$, significant differences between the TDA and our exact treatment are found. The origin of these differences is explained." @default.
• W2564167688 created "2017-01-06" @default.
• W2564167688 creator A5019751186 @default.
• W2564167688 creator A5032394641 @default.
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• W2564167688 date "2015-07-20" @default.
• W2564167688 modified "2023-10-14" @default.
• W2564167688 title "Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization" @default.
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• W2564167688 doi "https://doi.org/10.1103/physrevb.92.045209" @default.
• W2564167688 hasPublicationYear "2015" @default.
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