Optical properties from time-dependent current-density-functional theory: the case of the alkali metals Na, K, Rb, and Cs

R. Ferradás, J. A. Berger and Pina Romaniello ()
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R. Ferradás: Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, and European Theoretical Spectroscopy Facility
J. A. Berger: Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, and European Theoretical Spectroscopy Facility
Pina Romaniello: Laboratoire de Physique Théorique, Université de Toulouse, CNRS, UPS, and European Theoretical Spectroscopy Facility

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 6, 1-9

Abstract: Abstract 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.

Date: 2018
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DOI: 10.1140/epjb/e2018-90122-9

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