Effect of the correlation correction on the ionization potential and electron affinity in atoms
- 1 January 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 39 (1) , 28-34
- https://doi.org/10.1103/physreva.39.28
Abstract
The generalized-exchange local-spin-density-functional theory (LSD-GX) with self-interaction correction has been used to calculate the ionization potentials for the atoms (atomic number Z from 2 to 38) and the electron affinities for some selected atoms. The effects of the Coulomb correlation correction and relaxation on the ionization potential and electron affinity are discussed using the Stoll, Pavlidou, and Preuss [Theor. Chim. Acta 49, 143 (1978)] correlation-energy expression, and the Vosko, Wilk, and Nusair (VWN) [Can. J. Phys. 58, 1200 (1980)] expression. The theoretical results are compared to experiment. The LSD-GX theory with VWN correlation correction is the best method for calculating ionization potentials and electron affinities for atoms.Keywords
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