Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities

Paola Gori-Giorgi and John P. Perdew
Phys. Rev. B 66, 165118 – Published 31 October 2002
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Abstract

We construct analytic formulas that represent the coupling-constant-averaged pair distribution function gxc(rs,ζ,kFu) of a three-dimensional nonrelativistic ground-state electron gas constrained to a uniform density with density parameter rs=(9π/4)1/3/kF and relative spin polarization ζ over the whole range 0<rs< and 1<ζ<1, with energetically unimportant long range (u) oscillations averaged out. The pair distribution function gxc at the physical coupling constant is then given by differentiation with respect to rs. Our formulas are constructed using only known theoretical constraints plus the correlation energy εc(rs,ζ), and accurately reproduce the gxc of the quantum Monte Carlo method and of the fluctuation-dissipation theorem with the Richardson-Ashcroft dynamical local-field factor. Our gxc is correct even in the high-density (rs0) and low-density (rs) limits. When the spin resolution of εc into , , and contributions is known, as it is in the high- and low-density limits, our formulas also yield the spin resolution of gxc. Because of these features, our formulas may be useful for the construction of density functionals for nonuniform systems. We also analyze the kinetic energy of correlation into contributions from density fluctuations of various wave vectors. The exchange and long-range correlation parts of our gxc(rs,ζ,kFu)1 are analytically Fourier transformable, so that the static structure factor Sxc(rs,ζ,k/kF) is easily evaluated.

  • Received 10 June 2002

DOI:https://doi.org/10.1103/PhysRevB.66.165118

©2002 American Physical Society

Authors & Affiliations

Paola Gori-Giorgi1 and John P. Perdew2

  • 1INFM Center for Statistical Mechanics and Complexity, and Dipartimento di Fisica, Università di Roma “La Sapienza,” Piazzale A. Moro 2, 00185 Rome, Italy
  • 2Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

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Vol. 66, Iss. 16 — 15 October 2002

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