It is currently Mon May 20, 2019 1:26 pm

Tell a friend!


Post new topic Reply to topic  [ 3 posts ] 
LDA+U for phonon and electron-phonon calculations 
Author Message

Joined: Mon Mar 04, 2019 8:29 am
Posts: 1
University: University of Tehran
Post LDA+U for phonon and electron-phonon calculations
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


Sun Mar 24, 2019 8:51 am
Profile E-mail

Joined: Thu Nov 29, 2018 9:02 am
Posts: 21
University: Institute of Physics
Post Re: LDA+U for phonon and electron-phonon calculations
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,


Wed Apr 03, 2019 4:03 am
Profile E-mail
Site Admin
User avatar

Joined: Wed Jan 13, 2016 7:25 pm
Posts: 566
University: Oxford
Post Re: LDA+U for phonon and electron-phonon calculations
I would be surprise if this was working for EPW but you can give it a try.

If so, lets us know !

Sam

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Tue May 14, 2019 7:41 am
Profile E-mail
Display posts from previous:  Sort by  
Post new topic Reply to topic  [ 3 posts ] 


Who is online

Users browsing this forum: No registered users and 1 guest


You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum

Search for:
Jump to:  
Powered by phpBB © phpBB Group.
Designed by Vjacheslav Trushkin

(All content on this board is governed by and is the sole responsibility of the board administrator.)


Gratis forum Free forum hosting| gratis phpbb3 forum | phpbb3 styles