Local-density-functional approximation for exchange-correlation potential

Abstract

Local exchange-correlation potential has been derived starting from the free electron gas model.Ab initio way of calculating the parameterα of the Xα method is presented. Self-consistent and statistical exchange-correlation parameters have been determined. The self-consistent parametersα have been used to calculate the electron binding energies of Neon, Argon and Krypton. We suggest using statistical exchange-correlation parameter in molecular calculations. The statistical exchange-correlation parameter has been applied to study the electron binding energies of the molecules H2O and HF. It is shown that the electron binding energies calculated with the self-consistent and the statistical parametersα show agreement with the experimental values.