Weighted-density exchange and local-density Coulomb correlation energy functionals for finite systems: Application to atoms.

Abstract

A nonlocal exchange energy functional developed within the weighted spin-density approximation (WSDA) and a local Coulomb correlation energy functional are combined within the density-functional scheme for the calculation of the electronic structure of many-electron systems. Both functionals include alternative forms of the pair-correlation functions governing the size and shape of the Fermi and Coulomb holes. Self-consistent calculations have been performed for all atoms from He to Rn within the exchange-only WSDA scheme. These have been compared to the results of similar calculations using Becke's exchange functional. Besides, the results of calculations for all atoms from He to Ar, including both exchange and correlation, are compared with those of the self-interaction-corrected method. In addition to obtaining accurate total, exchange, and correlation energies, we perform a successful calculation of the s\ensuremath{\rightarrow}d interconfigurational energies (ICE's) for transition-metal atoms. The average error of the calculated ICE values for 3d atoms is only 0.2 eV.