Artigo Acesso aberto

Higher-accuracy van der Waals density functional

2010; American Physical Society; Volume: 82; Issue: 8 Linguagem: Inglês

10.1103/physrevb.82.081101

ISSN

1550-235X

Autores

Kyuho Lee, Éamonn Murray, Lingzhu Kong, Bengt I. Lundqvist, David C. Langreth,

Tópico(s)

Molecular Junctions and Nanostructures

Resumo

We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-$N$ asymptote gradient correction in determining the vdW kernel. The predicted binding energy, equilibrium separation, and potential-energy curve shape are close to those of accurate quantum chemical calculations on 22 duplexes. We anticipate the enabling of chemically accurate calculations in sparse materials of importance for condensed matter, surface, chemical, and biological physics.

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