Self-Consistent Local Density Approximation with Model Coulomb Pair-Correlation Functions for Electronic Systems

Physical Review A 47, 1811 - 1816 (1993)

Self-Consistent Local Density Approximation with Model Coulomb Pair-Correlation Functions for Electronic Systems

O.V. Gritsenko, A. Rubio, L.C. Balbás, J.A. Alonso

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.

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