[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Iurii Timrov]

Dear Yuwei,


> If the metal system is optimized first (vc-relax), then scf, lanczos.x and spectrum.x. The absorption spectrum calculated at this point is not the absorption spectrum of the metal, right? Because the metal has relaxed into a nonmetallic state. Is that right?


You need to check your output files and verify whether the system relaxed to the non-metallic ground state.


> If I want to use Quantum espresso to calculate the absorption spectrum of a metal are there any other modules or methods? I am very much looking forward to your reply.


I guess you can try Yambo. It is interfaced with QE. But I am not aware whether the absorption spectroscopy within TDDFT in Yambo is implemented for metals. You can check.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of 马雨薇 <mayw2023 at lzu.edu.cn>
Sent: Wednesday, October 11, 2023 3:01:07 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

Dear Iurii,
  Thank you very much for your reply.
  If the metal system is optimized first (vc-relax), then scf, lanczos.x and spectrum.x. The absorption spectrum calculated at this point is not the absorption spectrum of the metal, right? Because the metal has relaxed into a nonmetallic state. Is that right? If I want to use Quantum espresso to calculate the absorption spectrum of a metal are there any other modules or methods? I am very much looking forward to your reply.
 Yours sincerely,
 Yuwei Ma.
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