Dear Mahdi, not sure I understand what you mean.
If you apply an external force to a system of atoms, in the Born-Oppenheimer approximation the atoms will move following a classical trajectory, which can be computed using ab-initio molecular dynamics. QE has several options for doing this. If you want to compute the time-evolution of a system of interacting electrons at clamped nuclei, you can do so using, e.g., time-dependent DFT. I think (but I am not sure and others may confirm or deny ) that the current distribution of QE does contain a code to compute the real-time evolution using TDDFT. I think people from Marzari's group have contributed the code, although I know that other similar codes have been unofficially available for some time now (one was written by Ralph Gebauer). Finally, if you want to treat on a same footing the quantum dynamics of electrons and the classical dynamics of nuclei, then you should venture in a rather unexplored territory, and I am afraid that no tools are currently available within QE. Hoper this helps. Stefano B On Apr 30, 2011, at 10:27 AM, Mahdi Mirnezhad wrote: > Dear users, > Can quantum espresso simulate the time-dependent phenomena? for > example i want to calculate the position of atoms t second after an > external force. It is a non-equilibrium phenomena and the total energy > does not minimum. Is there any way to simulate such phenomena with QE? > I think in principle we could do such a work. If we have the initial > position (wave function) the wave function after t simply could be > written as A0*exp(-ien t), is it correct? > Best Regards > > > Mahdi Mirnezhad > Guilan University, > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110501/b735171d/attachment.htm
