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Assessment of density functionals for van der Waals complexes of sodium and benzene

Abstract

We present a detailed assessment of state-of-the-art exchange-correlation functionals. The assessment is carried out by comparing potential energy curves of van der Waals complexes of sodium and benzene calculated with density functional theory to extrapolated CCSD(T)/aug-cc-pVQZ values. According to the presented results, the Perdew-Burke-Ernzerhof functional (PBE) displays the best performance among the tested density functionals. PBE is the most accurate functional for the complexes studied, both in terms of absolute and relative accuracy.

Category

Academic article

Client

  • Notur/NorStore / NN2962K
  • Notur/NorStore / nn2962k

Language

English

Author(s)

Affiliation

  • Norwegian University of Science and Technology
  • SINTEF Industry / Metal Production and Processing

Year

2013

Published in

Molecular Physics

ISSN

0026-8976

Volume

111

Issue

9-11

Page(s)

1211 - 1218

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