I think CPMD can do MD on excited-state surfaces Paolo
On Thu, Dec 22, 2016 at 9:43 AM, Timrov Iurii <iurii.tim...@epfl.ch> wrote: > Dear Andreas, > > > It is not possible to relax atomic coordinates in excited state with the > TDDFPT package. > > > Best regards, > > Iurii > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > Swiss Federal Institute of Technology Lausanne (EPFL) > Laboratory of Theory and Simulation of Materials (THEOS) > CH-1015 Lausanne, Switzerland > > ________________________________ > From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of > Andreas Röckert <andreas.rockert.7...@student.uu.se> > Sent: Wednesday, December 21, 2016 8:24 PM > To: pw_forum@pwscf.org > Subject: [Pw_forum] Relaxation of coordinates in TDDFT > > Hi All, > > I have used TDDFT in Quantum espresso to estimate the charge density > response, however i need to relax my atomic coordinates in excited state > (i.e in the presence of time dependent fields). > I was wondering if TDDFPT or any other package of Quantum espresso is able > to do that? > Do you have any suggestions for me? > > Thanks > Andreas > > Chemistry department > Uppsala university > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum