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PHYSICAL REVIEW B 83, 195131 (2011) Van der Waals density functionals applied to solids
 

Summary: PHYSICAL REVIEW B 83, 195131 (2011)
Van der Waals density functionals applied to solids
JirŽi Klimes,1
David R. Bowler,2
and Angelos Michaelides1,*
1
London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, UK
2
London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, London WC1E 6BT, UK
(Received 1 February 2011; revised manuscript received 15 April 2011; published 25 May 2011)
The van der Waals density functional (vdW-DF) of M. Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is
a promising approach for including dispersion in approximate density functional theory exchange-correlation
functionals. Indeed, an improved description of systems held by dispersion forces has been demonstrated in the
literature. However, despite many applications, standard general tests on a broad range of materials including
traditional "hard" matter such as metals, ionic compounds, and insulators are lacking. Such tests are important not
least because many of the applications of the vdW-DF method focus on the adsorption of atoms and molecules on
the surfaces of solids. Here we calculate the lattice constants, bulk moduli, and atomization energies for a range
of solids using the original vdW-DF and several of its offspring. We find that the original vdW-DF overestimates
lattice constants in a similar manner to how it overestimates binding distances for gas-phase dimers. However,
some of the modified vdW functionals lead to average errors which are similar to those of PBE or better. Likewise,

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry