English

A van der Waals density functional for solids

Materials Science 2012-10-09 v1 Chemical Physics

Abstract

The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in solids. A refitting of the original functional is demonstrated to result in very accurate interlayer binding energies for weakly bonded layered solids. A VV10 functional based on the generalized gradient approximation by Armiento and Mattsson[Phys. Rev. B 72, 085108 (2005)], while performing slightly worse for interlayer binding is highly successful in describing the equilibrium geometries of both weakly bonded and close packed solids.

Keywords

Cite

@article{arxiv.1209.3038,
  title  = {A van der Waals density functional for solids},
  author = {Torbjörn Björkman},
  journal= {arXiv preprint arXiv:1209.3038},
  year   = {2012}
}

Comments

Accepted for publication in Phys. Rev. B

R2 v1 2026-06-21T22:04:44.276Z