[Pw_forum] Optical properties and quasiparticle energy calculation

[Thomas Brumme]

Hi,

there is also BerkeleyGW which also works with QE:

http://www.berkeleygw.org/

It's like YAMBO (GW+BSE is possible) but (at least in the past) you 
couldn't calculate systems with SOC in which you need to have spinors.
Same problem as with YAMBO - norm conserving pseudos only...

Regards

Thomas


On 02/08/2017 07:06 PM, Federico Iori wrote:
> Hi, HTH
>
> 1)
> You can try YAMBO directly integrated into the QE suite
> http://www.yambo-code.org/
>
> it is suited for quasiparticle GW electronic structure and optics 
> calculation (RPA - linear response TDDFT and Bethe-Salpeter equation 
> including excitionic effects)
> Moreover you have several flavors in the above calculation that you 
> can add and check as it is reported in the manual (spin polarization 
> in the BSE for example)
>
> There are plenty of examples and tutorial, and tips also in the 
> dedicated forum.
> Remember that at the moment, if things are not changed, Yambo is 
> working with Norm Conserving pseudopotential only.
>
> 2)
> Otherwise there is the GW Wannier code (it should be only for GW 
> electronic structure calculations)
> http://www.gwl-code.org/
> and also this one is in the QE package.
>
> 3) http://west-code.org/
>
> have a look and check maybe with the developers, if now is working not 
> only at the Gamma Kpt only.
>
> 4) The Sax project
> http://www.sax-project.org/
> (GW calculations)
>
> If I forgot something, please, developers  forgive me.
>
> Université Paris-Sud 	
> *Federico IORI*
> Marie Curie Fellow
> Laboratoire de Physique des Solides
> Bâtiment 510 - Rue André Rivière
> 91400 Orsay
>
>
>
> ------------------------------------------------------------------------
> *De: *"Kanak Datta" <kanak at umich.edu>
> *Para: *"pw forum" <pw_forum at pwscf.org>
> *Enviados: *Miércoles, 8 de Febrero 2017 18:52:26
> *Asunto: *[Pw_forum] Optical properties and quasiparticle energy 
> calculation
>
> Dear researchers
>
> As a part of my research, I need to calculate the optical absorption 
> spectrum and quasiparticle energy characteristics of monolayer and 
> multilayer Transition Metal Dichalcogenide materials. I have seen 
> literature referring to Berkeley GW package that can be integrated 
> with Quantum Espresso for quasiparticle calculation. Are there other 
> packages that can be used for this task?
>
> I know this post isn't completely in line with Quantum Espresso and 
> it's feature, so I beg your pardon for any inconvenience.
>
> Thanks
>
> Kanak Datta
> Graduate Student
> Electrical  Engineering and Computer Science
> University of Michigan, Ann Arbor
>
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-- 
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: Thomas.Brumme at mpsd.mpg.de

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