화학공학소재연구정보센터
Journal of Chemical Physics, Vol.116, No.22, 9620-9623, 2002
A critical note on density functional theory studies on rare-gas dimers
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.