[Pw_forum] tddft and soc

[Mortaza Aghtar]

Dear Iuri,

thanks a lot for the response!
As I see in the ouput of the example I don't see such information as the
excited states and the contribution of SOC in each transition. Do you know
whether it's possible to obtain this data?

Best reagrds,
Mortaza


On Mon, Jan 30, 2017 at 2:56 PM, Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Mortaza,
>
>
> The codes turbo_lanczos.x and turbo_davidson.x (which are for the
> absorption spectroscopy) do not support the spin-orbit coupling (SOC). The
> code turbo_eels.x (which is for the electron energy loss spectroscopy) can
> be used including SOC (see the example EELS-Bi-NCPP-LDA-withSOC).
>
>
> HTH
>
>
> 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 Mortaza Aghtar <meisam.a63 at gmail.com>
> *Sent:* Monday, January 30, 2017 2:40 PM
> *To:* PWSCF Forum
> *Subject:* [Pw_forum] tddft and soc
>
>
> Dear all,
>
> Is it possible to do TD-DFT simulations in the presence of spin-orbit
> coupling?
> If yes, how is it done? Is it a regular scf SOC calculation and using
> turbo_lanczos.x consequently?
>
> Best regards,
> Mortaza
>
> --
> Dr. Mortaza Aghtar
> Postdoctoral research fellow
>
> Ulm Universität
> Institut für Theoretiche Physik
> Albert-Einstein-Allee 11
> 89081 Ulm
>
> Office: 405/O25
> Telephone: (+49) 731-50-22905 <+49%20731%205022905>
> Group Page: http://qubit-ulm.com/
>
>
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