[Pw_forum] Relaxation of coordinates in TDDFT

[Timrov Iurii]

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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