Dear all I did not say that TDDFPT does not work with periodic system, but you cannot have a realistic absorption spectra of a slab (or bulk crystal) if you sample the Brillouin zone by using Gamma only... TDDFPT works fine with finite systems, i.e., which do not show a (strong) k dependence of the psi_n,k eigenvalues.
Giuseppe On Wednesday 20 April 2011 03:00:41 Johari, Priya Sudhir wrote: > Thanks Marton, its working. > > On Tue, Apr 19, 2011 at 5:40 PM, Marci <vormar at gmail.com> wrote: > > Dear Priya, > > > > Though I have never tried, it should work with periodic systems if you > > sample the Brillouin zone only with the gamma point. Keep in mind that > > the usual adiabatic approximations with (semi)local functionals might > > not work very well for calculating the absorption of periodic systems. > > > > Marton > > > > -- > > Marton Voros > > PhD student > > Department of Atomic Physics > > Budapest University of Technology and Economics > > Budafoki ?t 8., H-1111, Budapest, Hungary > > www.fat.bme.hu/MartonVoros > > > > On Tue, Apr 19, 2011 at 11:02 PM, Johari, Priya Sudhir > > > > <priya_johari at brown.edu> wrote: > > > Thanks Duy, but the link does not give sufficient information. However, > > > I found a discussion on forum's archive itself where Giuseppe Mattioli > > > has mentioned that TDDPFT does not work for periodic systems :-( > > > > > > Dr Priya Johari. > > > Brown University, > > > Providence, RI - 02906. USA > > > > > > On Tue, Apr 19, 2011 at 3:59 PM, Duy Le <ttduyle at gmail.com> wrote: > > >> If you do a little homework (such as googling keyword TD-DFPT), you'll > > >> find this link > > >> http://qe-forge.org/projects/tddfpt/ > > >> I have not read it carefully but I guess it contains some useful > > >> information. > > >> -------------------------------------------------- > > >> Duy Le > > >> PhD Student > > >> Department of Physics > > >> University of Central Florida. > > >> > > >> "Men don't need hand to do things" > > >> > > >> > > >> > > >> On Tue, Apr 19, 2011 at 3:26 PM, Johari, Priya Sudhir > > >> > > >> <priya_johari at brown.edu> wrote: > > >> > TD-DFPT > > >> > > >> _______________________________________________ > > >> Pw_forum mailing list > > >> Pw_forum at pwscf.org > > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
