Higher-accuracy van der Waals density functional

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.

• NS
  National Science Foundation

  Awards: 0801343, PHY05-51164
• UD
  U.S. Department of Energy

  Awards: FG02-08ER46491, DE-FG02-08ER46491, DE-FG02-, DE-FG02
• L
  Lundbeckfonden
• HL
  H. Lundbeck A/S
• DO
  Division of Materials Research
• KI
  Kavli Institute for Theoretical Physics, University of California, Santa Barbara

  Award: PHY05-51164