[Pw_forum] tddft and soc

[Mortaza Aghtar]

Maybe I should plot the absorption band in cases of absent and present SOC
and the difference would SOC contribution?

Best,
Mortaza

On Mon, Jan 30, 2017 at 3:23 PM, Mortaza Aghtar <meisam.a63 at gmail.com>
wrote:

>
> 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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>>
>
>
>


-- 
All the best,
Meisam
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