[Pw_forum] GW

Geoffrey Stenuit stenuit at sissa.it
Fri Jul 10 14:57:28 CEST 2009


Dear Ali,

Actually, it depends on what you would like to study within the GW 
approximation (GWA) framework.

Roughly speaking, if you have to deal with calculations in big 
supercells (+/- 100 atoms), or you would like to study the QPE in 
molecules, then... please wait !
The GW method based on the used of Wannier-like orbitals [ GWW, see PRB 
79, 201104(R) (2009) ] for evaluating the polarization propagator should 
be released soon (this summer anyway).

Otherwise, the Sax code ( https://qe-forge.org/projects/sax-project/ ) 
should help you...
This package allows you to compute the GWA electronic AND optical 
properties.

Hope it helps,

Joe


ali kazempour wrote:
> Dear all
>  I want to use GW approximation . Which code is compatible with espresso?
> thanks
>
> Ali Kazempour
> Physics department, Isfahan University of Technology
> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733
> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
>
>
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-- 
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Geoffrey Stenuit
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
email: stenuit at sissa.it    tel: +39 040 375-8713    fax: -8776




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