Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
By T. Thonhauser, Valentino R. Cooper, Aaron Puzder, Per Hyldgaard, D. Langreth. 2007
947 citations recorded by the source corpus.
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 on the atomic interaction energy and structure at equilibrium distances. 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.
Subfields: Atomic and Molecular Physics, and Optics
View Paper: https://www.semanticscholar.org/paper/6317a5b01f34869e2ba53c1ed3579db25c22fb35
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In Atomic and Molecular Physics, and Optics
- J. Lewis
- T. Thonhauser
- Kyuho Lee
- Elsebeth Schröder
- B. Lundqvist
- Kristian Berland
- Per Hyldgaard
- Valentino R. Cooper
Citations in the corpus
- Long Range Interactions in Nanoscale Science. (2010, methodology): “The vdW-DF method has shown promise for a variety of system types where vdW-Ld interactions are important Kleis et al., 2007; Thonhauser et al., 2007; Chakarova-Käck et al., 2008; Cooper et al., 2008 .”
- van der Waals forces in density functional theory: a review of the vdW-DF method (2014, methodology): “There are applications involving the interactions of atoms [44, 59, 62, 70], molecules [70], solids [59, 62, 74– 76], molecular solids [77–80], surfaces [81, 82], adsorption [81–84], graphene [55, 59, 61, 63, 74, 76, 79, 81, 85– 89], metals [90, 91], oxides [75, 92, 93], polymers [94–96], nanosystem”