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

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

2007-03-16

arxiv.org/abs/cond-mat/0703442v1

Phys. Rev. B 76, 125112 (2007).

Physics

Condensed Matter

Materials Science

submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.76.125112

We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, 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 the self-consistency has little effect at equilibrium separations. This finding validates previous calculations with the same functional that treated the fully nonlocal term as a post GGA perturbation. A comparison of our results with wave-function calculations demonstrates the usefulness of our approach. The exchange-correlation potential also allows us to calculate Hellmann-Feynman forces, hence providing the means for efficient geometry relaxations as well as unleashing the potential use of other standard techniques that depend on the self-consistent charge distribution. The nature of the van der Waals bond is discussed in terms of the self-consistent bonding charge.

Affiliated with

Also associated with

No associations

Rating

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-679547