LDA+U for phonon and electron-phonon calculations

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va.hosseini
Posts: 1
Joined: Mon Mar 04, 2019 8:29 am
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LDA+U for phonon and electron-phonon calculations

Post by va.hosseini »

Hello dear all
This is Vahid.
in my calculations, I essentially need to use a Hubbard parameter to describe the structure as a semiconductor.
Then proceed to calculate the electron-phonon coupling and matrix elements.
unfortunately, LDA+U and hybrid functions are not implemented in quantum espresso for the electron-phonon calculations yet.
can anyone help me how to overcome this problem?
any help would be appreciated.

best regards
Vahid

liu xinbao
Posts: 23
Joined: Thu Nov 29, 2018 9:02 am
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Re: LDA+U for phonon and electron-phonon calculations

Post by liu xinbao »

Hi, the new version Quantum Espresso 6.4 has support Hubbard U correction calculation(in experimental stage).
But I'm not sure whether they include this correction to EPC calculation.

Bests,

sponce
Site Admin
Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: LDA+U for phonon and electron-phonon calculations

Post by sponce »

I would be surprise if this was working for EPW but you can give it a try.

If so, lets us know !

Sam
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com

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