Toward the description of van der Waals interactions within density functional theory

M. Lein; J. F. Dobson; E. K.U. Gross

doi:10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U

Toward the description of van der Waals interactions within density functional theory

M. Lein, J. F. Dobson, E. K.U. Gross^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

110 Scopus citations

Abstract

On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R^-6 behavior. We have calculated the corresponding van der Waals coefficients as well as total correlation energies, thus demonstrating the feasibility of a "seamless" functional.

Original language	American English
Pages (from-to)	12-22
Number of pages	11
Journal	Journal of Computational Chemistry
Volume	20
Issue number	1
DOIs	https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U
State	Published - 15 Jan 1999
Externally published	Yes

Keywords

Adiabatic connection
Correlation energy
Density functional theory
Dynamical response
Van der Waals interaction

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10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U

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AU - Lein, M.

AU - Dobson, J. F.

AU - Gross, E. K.U.

PY - 1999/1/15

Y1 - 1999/1/15

N2 - On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R-6 behavior. We have calculated the corresponding van der Waals coefficients as well as total correlation energies, thus demonstrating the feasibility of a "seamless" functional.

AB - On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R-6 behavior. We have calculated the corresponding van der Waals coefficients as well as total correlation energies, thus demonstrating the feasibility of a "seamless" functional.

KW - Adiabatic connection

KW - Correlation energy

KW - Density functional theory

KW - Dynamical response

KW - Van der Waals interaction

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DO - 10.1002/(SICI)1096-987X(19990115)20:1<12::AID-JCC4>3.0.CO;2-U

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JO - Journal of Computational Chemistry

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IS - 1

ER -

Toward the description of van der Waals interactions within density functional theory

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Keywords

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