Abstract
A non-local density functional including gradient corrections has been recently developed by Langreth and Mehl (Phys.Rev. B28, 1809 (1983)), and by Hu and Langreth (preprint RU-85-011). We report on applications of this functional for first-row atoms and molecules (hydrides and dimers). The properties considered are: total correlation energies and correlation contributions to ionization potentials, electron affinities (atoms), and dissociation energies (molecules). The results indicate a significant improvement for total correlation energies and binding energies of diatomic molecules.
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Savin, A., Preuss, H., Stoll, H. (1987). Non-Local Effects on Atomic and Molecular Correlation Energies Studied with A Gradient-Corrected Density Functional. In: Erdahl, R., Smith, V.H. (eds) Density Matrices and Density Functionals. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3855-7_23
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DOI: https://doi.org/10.1007/978-94-009-3855-7_23
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