[QE-users] [SPAM] Electron-phonon coulpiong with Hubbard U

[Timrov Iurii]

  *
In the latest version of QE, Can I calculate Electron-phonon coulpiong with Hubbard U?

Yes, you can try that with the native e-ph+U code implemented in QE. But you need to comment out the lines in the phq_readin.f90 routine that disable this feature (lines 778-779 in v7.4). This implementation has not been tested extensively, that's why it is still disabled by default.

e-ph+U can be also computed using the PERTURBO code:  https://perturbo-code.github.io/
Here are a couple of representative papers:
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.126404
https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.7.L012073

Greetings,
Iurii

----------------------------------------------------------
Dr. Iurii TIMROV
Tenure-track scientist
Laboratory for Materials Simulations (LMS)
Paul Scherrer Institut (PSI)
CH-5232 Villigen, Switzerland
+41 56 310 62 14
https://www.psi.ch/en/lms/people/iurii-timrov
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Subject: [QE-users] [SPAM] Electron-phonon coulpiong with Hubbard U

Dear QE community:
In the latest version of QE, Can I calculate Electron-phonon coulpiong with Hubbard U?
Thanks for your help.
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