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Optical properties from time-dependent current-density-functional theory: The case of the alkali metals na, k, rb, and cs

European Physical Journal B, ISSN: 1434-6036, Vol: 91, Issue: 8, Page: 1-9
2018
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Article Description

We present the optical conductivity as well as the electron-energy loss spectra of the alkali metals Na, K, Rb, and Cs calculated within time-dependent current-density functional theory. Our ab initio formulation describes from first principles both the Drude-tail and the interband absorption of these metals as well as the most dominant relativistic effects. We show that by using a recently derived current functional [Berger, Phys. Rev. Lett. 115, 137402 (2015)] we obtain an overall good agreement with experiment at a computational cost that is equivalent to the random-phase approximation. We also highlight the importance of the choice of the exchange-correlation potential of the ground state.

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