[Q-e-developers] dispersion-corrected DFT functional

[Paolo Giannozzi]

Mark A. Watson wrote:

> Is it possible to use PWSCF to run the van der Waals functional of
> Dion et al (Phys. Rev. Lett. 92, 246401 (2004))

not yet; there is work going on that subject, though, and it
should be close to a usable state. What is available now is
DFT + semiempirical corrections:
   ! [ V. Barone et al. J. Comp. Chem., 30, 934 (2009) ]
   ! [ S. Grimme, J. Comp. Chem., 27, 1787 (2006) ].
P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy