Higher-accuracy van der Waals density functional
Abstract
We propose a second version of the van der Waals density functional of Dion [Phys. Rev. Lett. 92, 246401 (2004)]10.1103/PhysRevLett.92.246401, 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.
- Publication:
-
Physical Review B
- Pub Date:
- August 2010
- DOI:
- arXiv:
- arXiv:1003.5255
- Bibcode:
- 2010PhRvB..82h1101L
- Keywords:
-
- 71.15.Mb;
- 31.15.E-;
- Density functional theory local density approximation gradient and other corrections;
- Density-functional theory;
- Condensed Matter - Materials Science
- E-Print:
- 14 pages, 10 figures