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

Tanja Van Mourik; Robert J. Gdanitz

doi:10.1063/1.1476010

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

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Abstract

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.

Original language	English
Pages (from-to)	9620-9623
Number of pages	4
Journal	Journal of Chemical Physics
Volume	116
Issue number	22
DOIs	https://doi.org/10.1063/1.1476010
Publication status	Published - 8 Jun 2002

Keywords

VAN-DER-WAALS
GENERALIZED-GRADIENT APPROXIMATION
CORRELATED GAUSSIAN FUNCTIONS
POTENTIAL-ENERGY FUNCTIONS
AB-INITIO CALCULATIONS
HELIUM DIMER
VARIATIONAL CALCULATIONS
DIATOMIC-MOLECULES
GROUND-STATE
COUPLED-CLUSTER

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abstract = "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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KW - GENERALIZED-GRADIENT APPROXIMATION

KW - CORRELATED GAUSSIAN FUNCTIONS

KW - POTENTIAL-ENERGY FUNCTIONS

KW - AB-INITIO CALCULATIONS

KW - HELIUM DIMER

KW - VARIATIONAL CALCULATIONS

KW - DIATOMIC-MOLECULES

KW - GROUND-STATE

KW - COUPLED-CLUSTER

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

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

Abstract

Keywords

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