Density functional study of atomic electron affinities using a nonlocal exchange and a local correlation functional

Abstract

ABSTRACTŽ . We present in this work self-consistent density functional theory DFT calculations on atomic electron affinities performed with nonlocal exchange and a local Coulomb correlation functionals. The exchange functionals are the weighted spin-density Ž . Ž . approximation WSDA symmetrized following the ideas of Przybylski and Borstel PB and the WSDA functional derived from the potential of the latter using the Levy᎐Perdew Ž . LP formula. This symmetrization procedure leads to the proper asymptotic behavior of the exchange᎐correlation potential and, as a consequence, to a good description of the loosely bound extra electron of the negative ion.

Self-consistent field calculations using two-body density functionals for correlation energy component: I. Atomic systems

“…The increase of A is usually explained by noting that correlation acts mainly between electrons with antiparallel spins, and the number of antiparallel pairs increases in the anion. 33 When compared with the exact values, the results obtained for A are not as impressive as those for the ionization potential. However, the improvement over the Hartree᎐Fock A is greater Ž .…”