the phonon-assisted absorption

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

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waynebeibei
Posts: 19
Joined: Fri Nov 25, 2011 2:45 pm

the phonon-assisted absorption

Post by waynebeibei » Sun Jan 12, 2014 11:37 am

Hi all

Can yambo deal with the indirect transition between different k points, i.e. involving the phonon-assisted absorption?
yambo_ph seems to afford it, right? If true, what's the standard process for an el-ph BSE calculation? According to the tutorial, pwascf4.05 is adopted. How about the new version of pwscf, 4.05 is too outdate.
yanjiaxu@gmail.com
School of Physical and Mathematical Sciences,
Nanyang Technological University,
Singapore 637371

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andrea marini
Posts: 325
Joined: Mon Mar 16, 2009 4:27 pm
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Re: the phonon-assisted absorption

Post by andrea marini » Mon May 05, 2014 11:53 am

Hi,

altough yambo has all ingredients, at the moment, it cannot calcolate phonon assisted absorption.

Moreover, we are working on the QE-Yambo interface, to make it a standard component of QE. We hope to release it soon.

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)

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Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
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Re: the phonon-assisted absorption

Post by Daniele Varsano » Sun May 24, 2015 3:36 pm

Dear Waynebeibei,

We have opened a subforum concerning electron-phonon calculation were you can post there problem you are facing and where we will be posting news about the ongoing development of the interfaces with Quantum Espresso as weil as technical and methodological informations about how to use the code.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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