Non-Local Exchange and Local Coulomb Correlation Energy Density Functional for Finite Many-Electron Systems

Chemical Physics Letters 205, 348 - 353 (1993)

Non-Local Exchange and Local Coulomb Correlation Energy Density Functional for Finite Many-Electron Systems

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

A new non-local exchange energy functional Ex[n] is developed within the weighted density approximation (WDA) and a local Coulomb correlation energy functional Ec[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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Doi
http://dx.doi.org/10.1016/0009-2614(93)87133-N

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