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Excitonic effects in time-dependent density-functional theory: An analytically solvable model

R. Stubner·I. V. Tokatly·O. Pankratov
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Abstract

We investigate the description of excitonic effects within time-dependent density-functional theory (TDDFT). The exchange-correlation kernel f_xc introduced in TDDFT allows a clear separation of quasiparticle and excitonic effects. Using a diagrammatic representation for f_xc, we express its excitonic part f_xc^Ex in terms of the effective vertex function Lambda. The latter fulfills an integral equation which thereby establishes the exact correspondence between TDDFT and the standard many-body approach based on Bethe-Salpeter equation (BSE).The diagrammatic structure of the kernel in the equation for Lambda suggests the possibility of strong cancellation effects. Should the cancellation take place, already the first-order approximation to f_xc^Ex is sufficient. A potential advantage of TDDFT over the many-body BSE method is thus dependent on the efficiency of the above-quoted cancellation. We explicitly verify this for an analytically solvable two-dimensional two-band model. The calculations confirm that the low-order f_xc^Ex perfectly describes the bound exciton as well as the excitonic effects in the continuous spectrum in a wide range of the electron--hole coupling strength.

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R. Stubner, I. V. Tokatly, O. Pankratov. 2004-06-15. Excitonic effects in time-dependent density-functional theory: An analytically solvable model. https://doi.org/10.1103/physrevb.70.245119

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