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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10.1063/1.1476010

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title = "A critical note on density functional theory studies on rare-gas dimers",

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.",

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",

author = "\{Van Mourik\}, Tanja and Gdanitz, \{Robert J.\}",

year = "2002",

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doi = "10.1063/1.1476010",

language = "English",

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journal = "Journal of Chemical Physics",

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AU - Van Mourik, Tanja

AU - Gdanitz, Robert J.

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N2 - 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.

AB - 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.

KW - VAN-DER-WAALS

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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DO - 10.1063/1.1476010

M3 - Article

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VL - 116

SP - 9620

EP - 9623

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 22

ER -

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

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Keywords

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