No subject
Tue May 11 17:31:48 CEST 2010
This module calculates the non-local correlation contribution to the energy=
<br>
=A0!! and potential. This method is based on the method of Guillermo Roman=
-Perez<br>
=A0!! and Jose M. Soler described in:<br>
=A0!!<br>
=A0!! =A0 =A0G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)<br>
<br>
=A0!! henceforth referred to as SOLER. That method is a new implementation=
<br>
=A0!! of the method found in:<br>
=A0!!<br>
=A0!! =A0 =A0M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and<br>
=A0!! =A0 =A0B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).<br>
=A0!!<br>
=A0!! henceforth referred to as DION. Further information about the<br>
=A0!! functional and its corresponding potential can be found in:<br>
=A0!!<br>
=A0!! =A0 =A0T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard,<b=
r>
=A0!! =A0 =A0and D.C. Langreth, Phys. Rev. B 76, 125112 (2007).<br>
=A0!!<br>
=A0!! A review article that shows many of the applications vdW-DF has been=
<br>
=A0!! applied to so far can be found at:<br>
=A0!!<br>
=A0!! =A0 =A0D. C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (=
2009).<br>
<br>
If you want to try JuNoLo, it interfaces with Quantum ESPRESSO and can be f=
ound here:<br>
<a href=3D"http://www.fz-juelich.de/iff/src/th1/JuNoLo/" target=3D"_blank">=
http://www.fz-juelich.de/iff/src/th1/JuNoLo/</a><br>
<br>
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 ot=
her parts the developers have changed or added.<br>
<br>
Hope that helps.<br>
<br>
Mike Sullivan<br>
Institute of High Performance Computing, Singapore<br>
<a href=3D"mailto:michael at ihpc.a-star.edu.sg">michael at ihpc.a-star.edu.sg</a=
><br>
<a href=3D"http://www.sullivan.sg/" target=3D"_blank">http://www.sullivan.s=
g/</a><br>
<a href=3D"http://www.ihpc.a-star.edu.sg/" target=3D"_blank">http://www.ihp=
c.a-star.edu.sg/</a><br>
<br>
From: <a href=3D"mailto:pw_forum-bounces at pwscf.org">pw_forum-bounces at pwscf.=
org</a> [mailto:<a href=3D"mailto:pw_forum-bounces at pwscf.org">pw_forum-boun=
ces at pwscf.org</a>] On Behalf Of WANG Wei<br>
Sent: Thursday, January 13, 2011 9:47 PM<br>
To: PWSCF Forum<br>
Subject: Re: [Pw_forum] van der Waals density functional<br>
<div class=3D"im"><br>
Dear Giuseppe Mattioli,<br>
<br>
Thank you for your reply. I mean that the vdW is calculated from first prin=
ciples [vdW-DF =A0M. Dion et al., PRL 92, 246401 (2004)]. It will seem to b=
e =A0implemented in QE 4.3 and no example yet. Thank you!<br>
<br>
see QE/Module/funct.f90<br>
=A0! Special cases (dft_shortname):<br>
<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"vdw-df"=3D "sla+pw+rpb+vdw=
" =A0 =A0=3D vdW-DF<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"bp" =A0 =A0=3D "b88+p86&qu=
ot; =A0 =A0 =A0 =A0 =A0 =3D Becke-Perdew grad.corr.<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"pw91" =A0=3D "pw +ggx+ggc&=
quot; =A0 =A0 =A0 =3D PW91 (aka GGA)<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"blyp" =A0=3D "sla+b88+lyp+=
blyp" =A0=3D BLYP<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"pbe" =A0 =3D "sla+pw+pbx+p=
bc" =A0 =A0=3D PBE<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"revpbe"=3D"sla+pw+rpb+pbc&=
quot; =A0 =A0 =3D revPBE (Zhang-Yang)<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"pbesol"=3D"sla+pw+psx+psc&=
quot; =A0 =A0 =3D PBEsol<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"hcth" =A0=3D "nox+noc+hcth=
+hcth" =3D HCTH/120<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"olyp" =A0=3D "nox+lyp+optx=
+blyp" =3D OLYP<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"tpss" =A0=3D "sla+pw+meta+=
meta" =A0=3D TPSS Meta-GGA<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"wc" =A0 =A0=3D "sla+pw+wcx=
+pbc" =A0 =A0=3D Wu-Cohen<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"pbe0" =A0=3D "pb0x+pw+pb0x=
+pbc" =A0=3D PBE0<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"hse" =A0 =3D "nox+pw+hse+p=
bc" =A0 =A0=3D Heyd-Scuseria-Ernzerhof HSE 06<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0"b3lyp" =3D "b3lp+vwn+b3lp+=
b3lp"=3D B3LYP<br>
=A0!<br>
=A0! References:<br>
=A0! =A0 =A0 =A0 =A0 =A0 =A0 =A0vdW-DF =A0M. Dion et al., PRL 92, 246401 (=
2004)<br>
<br>
Best,<br>
WANG<br>
<br>
<br>
</div>IHPC Values =A0:: =A0Impact =A0 :: =A0 Honesty =A0 :: =A0 Performance=
=A0 :: =A0 Co-operation<br>
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