articlePhysical Review BSep 21, 2007GREEN OA

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

Rutgers, The State University of New Jersey · Chalmers University of Technology

Indexed inarxivcrossref

Abstract

We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schr\"oder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential for a self-consistent calculation of the ground state properties of a number of van der Waals complexes as well as crystalline silicon. For the latter, where little or no van der Waals interaction is expected, we find that the results are mostly determined by semilocal exchange and correlation as in standard generalized gradient approximations (GGA), with the fully nonlocal term giving little effect. On the other hand, our results for the van der Waals complexes show that…

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Topics & keywords

Keywords
  • van der Waals force
  • Van der Waals strain
  • Van der Waals surface
  • Van der Waals radius
  • Chemistry
  • Theorem of corresponding states
  • Physics
  • Rydberg formula
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