the vdW energy depends on the local polarizability of the electron gas .. does it depend on the spin density ? I would say so. Is it taken into account in the current definition of vdw-DF ? I would say no... how is it implemented in GPAW ? just blindly or with some argument ? stefano
On 04/27/2011 06:35 AM, WANG Wei wrote: > Thank you for your advice, Deu. Yes, the non-local energy is independent the > spin density. > > > On 27 April 2011 12:34, Duy Le<ttduyle at gmail.com> wrote: > >> -------------------------------------------------- >> Duy Le >> PhD Student >> Department of Physics >> University of Central Florida. >> >> "Men don't need hand to do things" >> >> >> >> On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli<degironc at sissa.it> >> wrote: >>> Dear WANG Wei >>> the vdw-DF functional form is not defined for spin polarized system... >> Or it does mean that non-local energy is not spin-dependent but >> charge-density-dependent only. >>> if you define, implement and test it, you could even get a nice >>> publication out of it. thank you. >> The spin-polarized vdW-DF has been implemented in GPAW. >>> stefano >>> >>> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110427/25b46a68/attachment.htm