4.7 Article

A critical note on density functional theory studies on rare-gas dimers

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 116, Issue 22, Pages 9620-9623

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.1476010

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In recent literature, some authors claim to have successfully applied density functional theory (DFT) methods to the attractive interaction between rare-gas atoms. In this note, we make a critical survey of these works and come to the conclusion that, in contrast to the claims made, state-of-the-art DFT methods are incapable of accounting for dispersion effects in a quantitative way. (C) 2002 American Institute of Physics.

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