[Pw_forum] tddft and soc

[Timrov Iurii]

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<mailto: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<mailto:pw_forum-bounces at pwscf.org> <pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org>> on behalf of Mortaza Aghtar <meisam.a63 at gmail.com<mailto: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<mailto: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<mailto: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<mailto:pw_forum-bounces at pwscf.org> <pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org>> on behalf of Mortaza Aghtar <meisam.a63 at gmail.com<mailto: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<tel:+49%20731%205022905>
Group Page: http://qubit-ulm.com/

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--
All the best,
Meisam

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