[Pw_forum] Relaxation of coordinates in TDDFT

[Paolo Giannozzi]

I think CPMD can do MD on excited-state surfaces

Paolo

On Thu, Dec 22, 2016 at 9:43 AM, Timrov Iurii <iurii.timrov at 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-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of
> Andreas Röckert <Andreas.Rockert.7205 at student.uu.se>
> Sent: Wednesday, December 21, 2016 8:24 PM
> To: pw_forum at 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
>
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-- 
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