[DFTB-Plus-User] Query regarding Time dependent TDDFT

[Benjamin Hourahine]

Hello Gautam,

The frequency dependent perturbation TD-DFTB methods support spin orbit (see the 2020 JCP : https://doi.org/10.1063/1.5143190 ) but it is not yet available for the real-time propagation or Casida/RPA TD-DFTB methods.

Regards,

Ben

Dr. B. Hourahine
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Department of Physics, SUPA
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+44 141 548 2325, benjamin.hourahine at strath.ac.uk
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________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Gautam Jha <gautam.jha at mailbox.tu-dresden.de>
Sent: 25 April 2024 15:44
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Query regarding Time dependent TDDFT

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Dear DFTB+ developers and community,

I have a query regarding the time dependent DFTB implementation in DFTB+. I can see in the manual that it's implemented with collinear spin polarisation and I would like to know if it's also implemented with spin-orbit coupling? I guess no but still I wanted to double check.

Kind regards,
Gautam
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