[Pw_forum] Optical properties and quasiparticle energy calculation

[Federico Iori]

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. 

	
Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


----- Mensaje original -----

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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