Higher-accuracy van der Waals density functional
Artikel i vetenskaplig tidskrift, 2010

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.

energies

thomas-fermi model

approximation

1st-principles

Författare

K. Lee

E. D. Murray

L. Z. Kong

Bengt Lundqvist

Chalmers, Teknisk fysik, Material- och ytteori

D. C. Langreth

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 82 8

Ämneskategorier

Fysik

DOI

10.1103/PhysRevB.82.081101

Mer information

Skapat

2017-10-07