An information-theoretical estimate of the exchange parameter in Xα theory

Abstract

Using an information-theoretical measure due to Kullback and Leibler, we have determined the exchange factor a in the self-interaction-corrected modification of the Slater Xα theory for the atoms Li-Ar. Significantly, the information measure based on the Hartree one-electron density as a prior distribution function leads to values of a which are similar to the set of values determined previously using the criterion of making the statistical total energy equal to the Hartree-Fock total energy.