Abstract
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 gas 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.
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