[Pw_forum] tddft and soc

[Timrov Iurii]

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
Group Page: http://qubit-ulm.com/
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