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

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Part of the following topical collections:
  1. Topical issue: Special issue in honor of Hardy Gross

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.

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.European Theoretical Spectroscopy Facility and Laboratoire de Physique Théorique, Université de Toulouse, CNRS, UPSToulouseFrance
  2. 2.European Theoretical Spectroscopy Facility and Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPSToulouseFrance

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