Phys. Rev. B 45, 13244 - 13249 (1992)

Accurate and simple analytic representation of the electron-gas correlation energy

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John P. Perdew and Yue Wang
Department of Physics
Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

Received 31 January 1992

We propose a simple analytic representation of the correlation energy ɛc for a uniform electron gas, as a function of density parameter rs and relative spin polarization ζ. Within the random-phase approximation (RPA), this representation allows for the rs-3/4 behavior as rs→∞. Close agreement with numerical RPA values for ɛc(rs,0), ɛc(rs,1), and the spin stiffness αc(rs)=∂2ɛc(rs, ζ=0)/δζ2, and recovery of the correct rslnrs term for rs→0, indicate the appropriateness of the chosen analytic form. Beyond RPA, different parameters for the same analytic form are found by fitting to the Green’s-function Monte Carlo data of Ceperley and Alder [Phys. Rev. Lett. 45, 566 (1980)], taking into account data uncertainties that have been ignored in earlier fits by Vosko, Wilk, and Nusair (VWN) [Can. J. Phys. 58, 1200 (1980)] or by Perdew and Zunger (PZ) [Phys. Rev. B 23, 5048 (1981)]. While we confirm the practical accuracy of the VWN and PZ representations, we eliminate some minor problems with these forms. We study the ζ-dependent coefficients in the high- and low-density expansions, and the rs-dependent spin susceptibility. We also present a conjecture for the exact low-density limit. The correlation potential μcσ(rs,ζ) is evaluated for use in self-consistent density-functional calculations.


©1992 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v45/p13244
DOI: 10.1103/PhysRevB.45.13244
PACS: 71.45.Gm, 71.45.Nt, 75.20.En

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