A density functional theory with correct long-range asymptotic behavior

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  • 30 August 2004
Abstract
We derive an exact representation of the exchange-correlation (XC) energy functional within density func-tional theory (DFT) which naturally produces a class of approximations that correct long-range asymptotic be-havior. In what amounts to be the simplest approximation, we obtain an electronic structure theory that combines a new local correlation energy (based on Monte-Carlo calculations applied to the homogeneous electron gas) and a combination of local and explicit long-ranged exchange. The theory is applied to several 1st row atoms and dia-tomic molecules where encouraging results are obtained: a good description of the chemical bond at the same time allowing for bound anions, reasonably accurate affinity energies and correct polarizability of an elongated hydrogen chain.

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