No subject

This module calculates the non-local correlation contribution to the energy
  !! and potential. This method is based on the method of Guillermo Roman-P=
erez
  !! and Jose M. Soler described in:
  !!
  !!    G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)

  !! henceforth referred to as SOLER. That method is a new implementation
  !! of the method found in:
  !!
  !!    M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and
  !!    B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
  !!
  !! henceforth referred to as DION. Further information about the
  !! functional and its corresponding potential can be found in:
  !!
  !!    T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard,
  !!    and D.C. Langreth, Phys. Rev. B 76, 125112 (2007).
  !!
  !! A review article that shows many of the applications vdW-DF has been
  !! applied to so far can be found at:
  !!
  !!    D. C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009).

If you want to try JuNoLo, it interfaces with Quantum ESPRESSO and can be f=
ound here:
http://www.fz-juelich.de/iff/src/th1/JuNoLo/

As this is CVS code, you might want to do a bit of testing until you feel c=
omfortable that there aren't any issues with this part or one of the other =
parts the developers have changed or added.

Hope that helps.

Mike Sullivan
Institute of High Performance Computing, Singapore
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/
http://www.ihpc.a-star.edu.sg/

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Beh=
alf Of WANG Wei
Sent: Thursday, January 13, 2011 9:47 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] van der Waals density functional

Dear Giuseppe Mattioli,

Thank you for your reply. I mean that the vdW is calculated from first prin=
ciples [vdW-DF  M. Dion et al., PRL 92, 246401 (2004)]. It will seem to be =
 implemented in QE 4.3 and no example yet. Thank you!

see QE/Module/funct.f90
  ! Special cases (dft_shortname):

  !              "vdw-df"=3D "sla+pw+rpb+vdw"    =3D vdW-DF
  !              "bp"    =3D "b88+p86"           =3D Becke-Perdew grad.corr=
.
  !              "pw91"  =3D "pw +ggx+ggc"       =3D PW91 (aka GGA)
  !              "blyp"  =3D "sla+b88+lyp+blyp"  =3D BLYP
  !              "pbe"   =3D "sla+pw+pbx+pbc"    =3D PBE
  !              "revpbe"=3D"sla+pw+rpb+pbc"     =3D revPBE (Zhang-Yang)
  !              "pbesol"=3D"sla+pw+psx+psc"     =3D PBEsol
  !              "hcth"  =3D "nox+noc+hcth+hcth" =3D HCTH/120
  !              "olyp"  =3D "nox+lyp+optx+blyp" =3D OLYP
  !              "tpss"  =3D "sla+pw+meta+meta"  =3D TPSS Meta-GGA
  !              "wc"    =3D "sla+pw+wcx+pbc"    =3D Wu-Cohen
  !              "pbe0"  =3D "pb0x+pw+pb0x+pbc"  =3D PBE0
  !              "hse"   =3D "nox+pw+hse+pbc"    =3D Heyd-Scuseria-Ernzerho=
f HSE 06
  !              "b3lyp" =3D "b3lp+vwn+b3lp+b3lp"=3D B3LYP
  !
  ! References:
  !              vdW-DF  M. Dion et al., PRL 92, 246401 (2004)

Best,
WANG


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