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Journal Articles Theoretical Chemistry Accounts: Theory, Computation, and Modeling Year : 2005

A short-range correlation energy density functional with multi-determinantal reference

Abstract

We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a long-range/short-range decomposition of the Coulomb electron-electron interaction.We construct the local density approximation for this functional and discuss its performance on the He atom.
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Dates and versions

hal-00981834 , version 1 (22-04-2014)

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Julien Toulouse, Paola Gori-Giorgi, Andreas Savin. A short-range correlation energy density functional with multi-determinantal reference. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2005, 114, pp.305. ⟨10.1007/s00214-005-0688-2⟩. ⟨hal-00981834⟩
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