SELF-CONSISTENT LOCAL-DENSITY APPROXIMATION WITH MODEL COULOMB PAIR-CORRELATION FUNCTIONS FOR ELECTRONIC SYSTEMS

The model Coulomb pair-correlation functions proposed several years ago by Gritsenko, Bagaturyants, Kazansky, and Zhidomirov are incorporated into the self-consistent local-density approximation (LDA) scheme for electronic systems. Different correlation functions satisfying well-established local boundary conditions and integral conditions have been tested by performing LDA calculations for closed-shell atoms. Those correlation functions contain a single parameter which can be optimized by fitting the atomic correlation energies to empirical data. In this way, a single (universal) value of the parameter is found to give a very good fit for all the atoms studied. The results provide a substantial improvement of calculated correlation energies as compared to the usual LDA functionals and the scheme should be useful for molecular and cluster calculations.