[Pw_forum] tddft and soc

[Mortaza Aghtar]

Dear Iurii,

Thanks!

> In Quantum ESPRESSO the ground-state Hamiltonian contains the SOC
potential (the routine PW/src/h_psi.f90).

I will go though the file to see if I can print out the soc part of the
Hamiltonian.

Best regards,
Mortaza

On Mon, Jan 30, 2017 at 4:11 PM, Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Mortaza,
>
>
> > Is there any way to calculate the soc Hamiltonian?
>
>
> In Quantum ESPRESSO the ground-state Hamiltonian contains the SOC
> potential (the routine PW/src/h_psi.f90). Maybe this paper (and references
> therein) could be of interest for you: A. Dal Corso and A. Mosca
> Conte, Phys. Rev. B 71, 115106 (2005). Not sure whether this was your
> question, though.
>
>
> > Maybe with using the wannier code and calculating the MLWFs?
>
>
> Unfortunately I do not know. Maybe the experts on this topic in this forum
> can answer your question.
>
>
> 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 3:50 PM
>
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] tddft and soc
>
>
> Dear Iurii,
>
> Thanks!!
>
> > Such information cannot be obtained from turbo_eels.x.
>
> Is there any way to calculate the soc Hamiltonian? Maybe with using the
> wannier code and calculating the MLWFs?
>
> Best reagrds,
> Mortaza
>
>
> On Mon, Jan 30, 2017 at 3:35 PM, Timrov Iurii <iurii.timrov at epfl.ch>
> wrote:
>
>> Dear Mortaza,
>>
>>
>> > 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?
>>
>>
>> Such information cannot be obtained from turbo_eels.x.
>>
>>
>> > Maybe I should plot the absorption band in cases of absent and present
>> SOC and the difference would SOC contribution?
>>
>>
>> Yes, this is what I wanted to recommend you to do.
>>
>>
>> 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 3:29 PM
>> *To:* PWSCF Forum
>> *Subject:* Re: [Pw_forum] tddft and soc
>>
>>
>> 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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>
>
>
> --
> All the best,
> Meisam
>
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-- 
All the best,
Meisam
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