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Higher-accuracy van der Waals density functional

K. Lee ; E. D. Murray ; L. Z. Kong ; Bengt I. Lundqvist (Institutionen för teknisk fysik, Material- och ytteori) ; D. C. Langreth
Physical Review B (1098-0121). Vol. 82 (2010), 8,
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: thomas-fermi model, 1st-principles, approximation, energies

Denna post skapades 2010-08-20. Senast ändrad 2014-03-24.
CPL Pubid: 124987


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