[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems
马雨薇
mayw2023 at lzu.edu.cn
Wed Oct 11 15:01:07 CEST 2023
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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