NONLOCAL EXCHANGE AND LOCAL COULOMB CORRELATION-ENERGY DENSITY FUNCTIONALS FOR FINITE MANY-ELECTRON SYSTEMS

A new non-local exchange energy functional E(x)[n] is developed within the weighted density approximation (WDA) and a local Coulomb correlation energy functional E(c) [ n ] is developed within the local density approximation (LDA) for the calculation of ground state energies. Both functionals include novel forms of the pair-correlation functions governing the size and shape of the Fermi and Coulomb holes. Self-consistent calculations for noble ps atoms show that the present approach provides a substantial improvement compared to the commonly used LDA functionals for finite systems, and is promising for molecules and clusters.