Exchange-correlation kernels for excited states in solids

Krzysztof Tatarczyk, Arno Schindlmayr, and Matthias Scheffler
Phys. Rev. B 63, 235106 – Published 14 May 2001
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Abstract

The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density approximation gives a reasonably good account of the plasmon dispersion, systematic errors are pointed out and traced to the neglect of the wave-vector dependence. Kernels optimized for atoms are found to perform poorly in extended systems due to an incorrect behavior in the long-wavelength limit, leading to quantitative deviations that significantly exceed the experimental error bars for the plasmon dispersion in the alkali metals.

  • Received 7 December 2000

DOI:https://doi.org/10.1103/PhysRevB.63.235106

©2001 American Physical Society

Authors & Affiliations

Krzysztof Tatarczyk*, Arno Schindlmayr, and Matthias Scheffler

  • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany

  • *Electronic address: tatar@fhi-berlin.mpg.de

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Issue

Vol. 63, Iss. 23 — 15 June 2001

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