[QE-developers] Regarding auto correlation function using CPMD

kagdada hardik hlkagdada at gmail.com
Sat Aug 8 10:23:29 CEST 2020


Dear Developers,

We want to calculate the vibrational DOS using the CPMD, for that the
velocity autocorrelation is needed. Is it possible to obtain the
autocorrelation function and vibrational DOS using CPMD of quantum
espresso? If possible, then it will be great if you provide an example or
hint regarding that.

Looking forward to hearing from you.

Sincerely,
Hardik L Kagdada
Ph.D. Scholar
Physics Department
Institute of Infrastructure Technology Research and Management
Ahmedabad, Gujarat, INDIA
ORCID ID: https://orcid.org/0000-0002-8584-6683
Google Scholar: https://scholar.google.com/citations?user=zkez1GAAAAAJ&hl=en
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