Accurate and simple analytic representation of the electron-gas correlation energy
Abstract
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 r-3/4s 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 μσc(rs,ζ) is evaluated for use in self-consistent density-functional calculations.
- Publication:
-
Physical Review B
- Pub Date:
- June 1992
- DOI:
- 10.1103/PhysRevB.45.13244
- Bibcode:
- 1992PhRvB..4513244P
- Keywords:
-
- 71.45.Gm;
- 71.45.Nt;
- 75.20.En;
- Exchange correlation dielectric and magnetic response functions plasmons;
- Metals and alloys