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

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

Kategori
Vitenskapelig artikkel
Sammendrag
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.
Oppdragsgiver
  • Notur/NorStore / NN2962K
  • Notur/NorStore / nn2962k
Språk
Engelsk
Forfatter(e)
Institusjon(er)
  • Norges teknisk-naturvitenskapelige universitet
  • SINTEF Industri / Metallproduksjon og prosessering
År
Publisert i
Molecular Physics
ISSN
0026-8976
Årgang
111
Hefte nr.
9-11
Side(r)
1211 - 1218