| Abstract: | Previously, J. B. Krieger, Y. Li, and G. J. Iafrate suggested a new form of exchange correlation potential for electronic structure calculations (KLI form). This paper deals with some problems of adaptation of the KLI formalism to the scattered wave method in the cluster model. The basic approximations of the model (frozen core, muffin tin, and the form of the exchange correlation functional) are examined from the viewpoint of their effect on the results of calculations, considering the given form of the exchange correlation potential. The results of test calculations are given for isolated H, He, Mg, and Xe atoms and H2O, CH4, and CO molecules. |
