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arXiv · 0709.3037

Time-dependent density-functional theory for ultrafast interband excitations

V. Turkowski·C. A. Ullrich
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Abstract

We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the time-dependent Kohn-Sham equation, is derived. From this we obtain a TDDFT version of the semiconductor Bloch equations, where the electronic many-body effects are taken into account in principle exactly. As an example, we study the optical response of a three-dimensional two-band insulator to an external short-time pulsed laser field. We show that the optical absorption spectrum acquires excitonic features when the exchange-correlation potential contains a $1/q^{2}$ Coulomb singularity. A qualitative comparison of the TDDFT optical absorption spectra with the corresponding results obtained within the Hartree-Fock approximation is made.

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V. Turkowski, C. A. Ullrich. 2007-09-19. Time-dependent density-functional theory for ultrafast interband excitations. https://doi.org/10.1103/physrevb.77.075204

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