Comment on "Correlation holes in a spin-polarized dense electron gas"

Citation
K. Schmidt et al., Comment on "Correlation holes in a spin-polarized dense electron gas", PHYS REV B, 62(3), 2000, pp. 2227-2231
Citations number
26
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
3
Year of publication
2000
Pages
2227 - 2231
Database
ISI
SICI code
0163-1829(20000715)62:3<2227:CO"HIA>2.0.ZU;2-0
Abstract
Rassolov, Pople, and Ratner [Phys. Rev. B 59, 15 625 (1999)] used first-ord er perturbation theory to predict the short-range, high-density limit for t he Coulomb correlation hole around an electron in a uniform electron gas, a nd compared their result with the parametrization of Perdew and Wang [Phys. Rev. B 46, 12 947 (1992)] (PW92). We find that their figures do not correc tly represent the PW92 expressions, and we present corrected figures. At th e highest density (r(s) = 0.8) for which we can make a numerical comparison with the diffusion Monte Carlo method, we show that the PW92 correlation h oles are valid. We suggest that the PW92 expressions may also be valid over the range 0.1 less than or similar to r(s) less than or similar to 10, in which they provide a smooth, controlled interpolation between short- and lo ng-range limits. In particular, the PW92 correlation holes display a remark able exchange-like scaling relation, and an intuitively appealing noncrossi ng behavior. The short-range, high-density (r(s) --> 0) limit suggested by the PW92 correlation hole for the fully spin-polarized case is smaller than the perturbative results of Rassolov, Pople, and Ratner by a factor of abo ut 3, but is consistent with our own study of the approach to this limit wi thin the random-phase approximation. We also suggest an improved spin resol ution of the PW92 correlation hole, which for r(s) = 0.1 agrees with Ueda's g up down arrow [Prog. Theor. Phys. 26, 45 (1961)].