[Pw_forum] TDDFT and GW

[Stefano Baroni]

On Aug 7, 2009, at 9:09 AM, Michael Sullivan wrote:

> I was looking into this a bit this week…
>
> If I understand it correctly, both YAMBO and SaX can perform GW  
> calculations. Is there any reason to use one over the other and in  
> what situations?
>
> By the way, information about SaX can be found here: http://www.sax-project.org/

You are right, Mike. Both yambo and sax have gw/bse capabilities. I  
think it is an exciting opportunity for the QE community to give both  
codes a try, and a great opportuniy for their respective developers'  
groups to get feedback from us.

As for the announced GW/tddft capabilities in QE. They are both on  
their way, and they will address a different target from yambo and  
sax. The tddft module in QE implements a new Lanczos approach to time- 
dependent density-functional (perturbation) theory, particularly  
designed to cope with large systems (several hundreds atoms). See:  
JChemPhys 128, 154105 ( 2008). Our implementation of GW will be based  
on new algorithms to address large systems (a few hundreds atoms).  
see:  PRB 79, 201104  (2009), and to be published. Both codes will  
presumably have fewer features/capabilities than generalist codes such  
as sax/yambo.

Stay tuned!
SB


Both modules will be made available in the next few weeks/months  
(Q4-2009)
>
> Mike Sullivan
> Institute of High Performance Computing, Singapore
> http://www.sullivan.sg/
>
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org]  
> On Behalf Of xirainbow
> Sent: Friday, August 07, 2009 12:56 PM
> To: Jiayu Dai; PWSCF Forum
> Subject: Re: [Pw_forum] TDDFT and GW
>
> Dear Jiayu Dai：
> It's so exciting to see the new release of espresso-4.1, and a lot  
> of new parts in
> the code. But i would like to know if it includes the parts of TDDFT  
> and GW? They
> have been discussed a lot before, and expected to be done soon?
>
> As I only use 4.0.5, I do not know whether QE 4.1can perform GW and  
> TDDFT calculation.
> If you want to do GW and TDDFT righti now, you can try Yambo.
> Yambo is a FORTRAN/C code for Many-Body calculations in solid state  
> and molecular physics. Yambo can take PWscf output files as its  
> input file and do GW and TDDFT calculation. And Yambo is free. You  
> can find it here http://www.yambo-code.org/index.php .
> From you address, I know you are Chinese. You can visit   
> blog.sina.com.cn/nkasir to find some information about Yambo  
> installaiton.
>
> --
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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