Sandro (or anyone else for that matter), Are there any examples files showing how to us the empirical vdW within CP? I assume there wouldn't be any issue using it in conjunction with any of the other capabilities of CP, e.g. NVT, variable-cell MD, BO MD, etc.
On 4/11/06, Sandro Scandolo <scandolo at ictp.it> wrote: > Nichols, > > unfortunately this is not the vdW functional of Langreth et al. > > It is a much simpler procedure to correct the DFT forces and stress > for the missing 1/R^6 tail. It consists of adding to the DFT forces > and stress a classical interatomic force field that decays at long > distances like 1/R^6 (with the appropriate C6 coefficients), and > vanishes at "short" distances, i.e. at interatomic distances where > one expects DFT to give the correct forces. This is done in a smooth > fashion, of course. It requires a cut-off distance, a smoothing > parameter, and the C_ij coefficients for any pair i,j of species. > The present implementation is system-specific (for a C-H saturated > system) but can trivially be extended for any system. More details > can be found in S. Serra et al, Chem Phys Lett 331, 339 (2000) > > Regards, > Sandro > > * > > From: Nichols A. Romero* <mailto:pw_forum%40pwscf.org> > /Mon, 3 Apr 2006 10:46:19 -0400/ > > Hi, > > In CP source, there is a file called > vanderwaals.f90 > > Is this the vdW functional of D. Langreth et. al? > > Bests, > -- > Nichols A. Romero, Ph.D. > 1613 Denise Dr. Apt. D > Forest Hill, MD 21050 > 443-567-8328 (C) > 410-306-0709 (O) > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O)
