Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality

Manfred Lein, E. K. U. Gross, and John P. Perdew
Phys. Rev. B 61, 13431 – Published 15 May 2000
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Abstract

Within density functional theory, a coordinate-scaling relation for the coupling-constant dependence of the exchange-correlation kernel fxc(r,r;ω) is utilized to express the correlation energy of a many-electron system in terms of fxc. As a test of several of the available approximations for the exchange-correlation kernel, or equivalently the local-field factor, we calculate the uniform-gas correlation energy. While the random phase approximation (fxc = 0) makes the correlation energy per electron too negative by about 0.5 eV, the adiabatic local-density approximation [fxc = fxc(q = 0,ω = 0)] makes a comparable error in the opposite direction. The adiabatic nonlocal approximation [fxc = fxc(q,ω = 0)] reduces this error to about 0.1 eV, and inclusion of the full frequency dependence [fxc = fxc(q,ω)] in an approximate parametrization reduces it further to less than 0.02 eV. We also report the wave-vector analysis and the imaginary-frequency analysis of the correlation energy for each choice of kernel.

  • Received 11 November 1999

DOI:https://doi.org/10.1103/PhysRevB.61.13431

©2000 American Physical Society

Authors & Affiliations

Manfred Lein

  • Institut für Theoretische Physik, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany
  • Institut für Physikalische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany

E. K. U. Gross

  • Institut für Theoretische Physik, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany

John P. Perdew

  • Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

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Vol. 61, Iss. 20 — 15 May 2000

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