Local approximations for the exchange interaction between valence and core electrons
- 1 July 1980
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 22 (1) , 22-27
- https://doi.org/10.1103/physreva.22.22
Abstract
Local approximations to interelectronic exchange are tested by comparing frozen-core relativistic Hartree-Fock calculations with relativistic model-potential results. The calculations are identical except in the treatment of exchange. Two new local approximations are suggested which appear significantly better than the usual Slater-type potential at reproducing effects of exchange between core and valence electrons of atoms. Results are tabulated for average radii and one-electron energies in Ag and Rb. Errors arising from the local approximation of exchange have been reduced on the average by a factor of about 5 with no increase in the complexity of the calculations.Keywords
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