[Pw_forum] van der Waals density functional

[WANG Wei]

Dear Michael,

I also use JuNoLo code. Yes, It can not perform optimized geometry
calculations. So I wonder to try QE CVS. Thanks everyone. I  wait for  the
exmaples of vdW-DF eagerly.

Best Regards,
Vei


On 13 January 2011 23:14, Michael Sullivan <Michael at ihpc.a-star.edu.sg>wrote:

> Dear all,
>
> It's in the CVS thanks especially to Stefano de Gironcoli and Timo
> Thonhauser. From what I've gathered, you're suppose to use RPBE
> pseudopotentials and override the functional using this: input_dft='vdw-df'
> in &SYSTEM. You'll also need a generate a vdw-df kernel using
> generate_vdW_kernel_table.x which is found in $espresso/PW
>
> It seems to work ok for me in my optimizations, which JuNoLo can't do but I
> still haven't had a chance to do all the testing to ensure I don't have any
> problems.
>
> It seems they're using the method of Soler so you should probably have a
> look at their paper as well.
>
> From $espresso/PW/xc_vdW_DF.f90:
> This module calculates the non-local correlation contribution to the energy
>  !! and potential. This method is based on the method of Guillermo
> Roman-Perez
>  !! 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
> found 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
> comfortable 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
> Behalf 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
> principles [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"= "sla+pw+rpb+vdw"    = vdW-DF
>  !              "bp"    = "b88+p86"           = Becke-Perdew grad.corr.
>  !              "pw91"  = "pw +ggx+ggc"       = PW91 (aka GGA)
>  !              "blyp"  = "sla+b88+lyp+blyp"  = BLYP
>  !              "pbe"   = "sla+pw+pbx+pbc"    = PBE
>  !              "revpbe"="sla+pw+rpb+pbc"     = revPBE (Zhang-Yang)
>  !              "pbesol"="sla+pw+psx+psc"     = PBEsol
>  !              "hcth"  = "nox+noc+hcth+hcth" = HCTH/120
>  !              "olyp"  = "nox+lyp+optx+blyp" = OLYP
>  !              "tpss"  = "sla+pw+meta+meta"  = TPSS Meta-GGA
>  !              "wc"    = "sla+pw+wcx+pbc"    = Wu-Cohen
>  !              "pbe0"  = "pb0x+pw+pb0x+pbc"  = PBE0
>  !              "hse"   = "nox+pw+hse+pbc"    = Heyd-Scuseria-Ernzerhof HSE
> 06
>  !              "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
>  !
>  ! References:
>  !              vdW-DF  M. Dion et al., PRL 92, 246401 (2004)
>
> Best,
> WANG
>
>
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