Density functional theory with correct long-range asymptotic behavior

Roi Baer*, Daniel Neuhauser

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

375 Scopus citations

Abstract

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. Using a simple approximation, we develop 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 first-row atoms and diatomic molecules where encouraging results are obtained: 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. Further stringent tests of DFT are passed, concerning ionization potential and charge distribution under large bias.

Original languageAmerican English
Article number043002
JournalPhysical Review Letters
Volume94
Issue number4
DOIs
StatePublished - 4 Feb 2005

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