Density-functional theory of the correlation energy in atoms and ions: A simple analytic model and a challenge

J. P. Perdew, E. R. McMullen, Alex Zunger
1981 Physical review. A, General physics  
A simple and accurate analytic model is derived for the correlation energy of any atom or ion within three densityfunctional approximations based on the uniform electron gas: the local-spin-density approximation (LSD), the selfinteraction corrected (SIC) version of LSD, and the antiparallel-spin LSD of Stoll et al. The last two approximations give good results for the correlation energies of neutral atoms, in contrast to LSD which overestimates these energies by a factor of 2. However, all
more » ... approximations show an incorrect lnZ leading behavior when the nuclear charge Z tends to infinity at fixed electron number N. It is hard to see how any a priori electron-gas approximation can reproduce the exact leading behavior, which is constant or linear in Z according to the value of N.
doi:10.1103/physreva.23.2785 fatcat:jdipte346zcylmws2ijxp3tmb4