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@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> This email is confidential and may be privileged. If you are not the intend= ed recipient, please delete it and notify us immediately. Please do not cop= y or use it for any purpose, or disclose its contents to any other person. = Thank you.<br>
<div><div></div><div class=3D"h5">_________________________________________= ______<br> Pw_forum mailing list<br> <a href=3D"mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a><br> <a href=3D"http://www.democritos.it/mailman/listinfo/pw_forum"; target=3D"_b= lank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> </div></div></blockquote></div><br> --0016e6de00ee20a5620499c3d7d1--
